[N'-[2-(3-methoxyphenyl)acetyl]carbamimidoyl] 3-[2-amino-2-[N-[2-(3-methoxyphenyl)acetyl]carbamimidoyl]sulfanylethyl]sulfanylpropanimidothioate

C25H32N6O4S3 — CID 144641135

IUPAC[N'-[2-(3-methoxyphenyl)acetyl]carbamimidoyl] 3-[2-amino-2-[N-[2-(3-methoxyphenyl)acetyl]carbamimidoyl]sulfanylethyl]sulfanylpropanimidothioate
SMILES[H]/N=C(/CCSCC(N)S/C(=N\[H])NC(=O)Cc1cccc(OC)c1)S/C(N)=N/C(=O)Cc1cccc(OC)c1
InChIInChI=1S/C25H32N6O4S3/c1-34-18-7-3-5-16(11-18)13-22(32)30-24(28)37-20(26)9-10-36-15-21(27)38-25(29)31-23(33)14-17-6-4-8-19(12-17)35-2/h3-8,11-12,21,26H,9-10,13-15,27H2,1-2H3,(H2,28,30,32)(H2,29,31,33)/b26-20-
InChIKeyUEHDDRGHTHICAP-QOMWVZHYSA-N
MW576.77 g/mol
LogP3.23
Rot. Bonds12

About [N'-[2-(3-methoxyphenyl)acetyl]carbamimidoyl] 3-[2-amino-2-[N-[2-(3-methoxyphenyl)acetyl]carbamimidoyl]sulfanylethyl]sulfanylpropanimidothioate

[N'-[2-(3-methoxyphenyl)acetyl]carbamimidoyl] 3-[2-amino-2-[N-[2-(3-methoxyphenyl)acetyl]carbamimidoyl]sulfanylethyl]sulfanylpropanimidothioate (PubChem CID 144641135) has the molecular formula C25H32N6O4S3 and a molecular weight of 576.77 g/mol. Its IUPAC name is [N'-[2-(3-methoxyphenyl)acetyl]carbamimidoyl] 3-[2-amino-2-[N-[2-(3-methoxyphenyl)acetyl]carbamimidoyl]sulfanylethyl]sulfanylpropanimidothioate.

Molecular Properties

Compound Name[N'-[2-(3-methoxyphenyl)acetyl]carbamimidoyl] 3-[2-amino-2-[N-[2-(3-methoxyphenyl)acetyl]carbamimidoyl]sulfanylethyl]sulfanylpropanimidothioate
PubChem CID144641135
Molecular FormulaC25H32N6O4S3
Molecular Weight576.77 g/mol
Exact Mass576.16
IUPAC Name[N'-[2-(3-methoxyphenyl)acetyl]carbamimidoyl] 3-[2-amino-2-[N-[2-(3-methoxyphenyl)acetyl]carbamimidoyl]sulfanylethyl]sulfanylpropanimidothioate
SMILES[H]/N=C(/CCSCC(N)S/C(=N\[H])NC(=O)Cc1cccc(OC)c1)S/C(N)=N/C(=O)Cc1cccc(OC)c1
InChIInChI=1S/C25H32N6O4S3/c1-34-18-7-3-5-16(11-18)13-22(32)30-24(28)37-20(26)9-10-36-15-21(27)38-25(29)31-23(33)14-17-6-4-8-19(12-17)35-2/h3-8,11-12,21,26H,9-10,13-15,27H2,1-2H3,(H2,28,30,32)(H2,29,31,33)/b26-20-
InChIKeyUEHDDRGHTHICAP-QOMWVZHYSA-N
XLogP3.23
TPSA176.73 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.77
LogP ≤ 53.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-S-carbamimidoyl 6-S-[N'-[2-(3-pyrazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate
CID 123184370
[N-[2-(3,5-dimethoxyphenyl)acetyl]carbamimidoyl] 5-[5-[3-(3,5-dimethoxyphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]pentanimidothioate
CID 157312354
2-[[2-(3-methoxyphenyl)acetyl]amino]-2-phenylacetamide
CID 51289830
2-(3-methoxyphenyl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
CID 51187291
N-(4-hydroxybutan-2-yl)-2-(3-methoxyphenyl)acetamide
CID 81049875
2-(3-methoxyphenyl)-N-(3-methylbutan-2-yl)acetamide
CID 78799670
4-(ethylamino)-1-(3-methoxyphenyl)butan-2-one
CID 116565758
N-(3-amino-2,2,4,4-tetramethylcyclobutyl)-2-(3-methoxyphenyl)acetamide
CID 79698743
N-[1-(furan-2-yl)ethyl]-2-(3-methoxyphenyl)acetamide
CID 18116881
(2S)-2-amino-N-[(3-methoxyphenyl)methyl]butanediamide
CID 93345247
(2S)-4-methoxy-2-[[2-(3-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 63306930
2-(3-methoxyphenyl)-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 42997257

Frequently Asked Questions

What is the IUPAC name of [N'-[2-(3-methoxyphenyl)acetyl]carbamimidoyl] 3-[2-amino-2-[N-[2-(3-methoxyphenyl)acetyl]carbamimidoyl]sulfanylethyl]sulfanylpropanimidothioate?
The IUPAC name of [N'-[2-(3-methoxyphenyl)acetyl]carbamimidoyl] 3-[2-amino-2-[N-[2-(3-methoxyphenyl)acetyl]carbamimidoyl]sulfanylethyl]sulfanylpropanimidothioate (CID 144641135) is [N'-[2-(3-methoxyphenyl)acetyl]carbamimidoyl] 3-[2-amino-2-[N-[2-(3-methoxyphenyl)acetyl]carbamimidoyl]sulfanylethyl]sulfanylpropanimidothioate.
What is the SMILES notation for [N'-[2-(3-methoxyphenyl)acetyl]carbamimidoyl] 3-[2-amino-2-[N-[2-(3-methoxyphenyl)acetyl]carbamimidoyl]sulfanylethyl]sulfanylpropanimidothioate?
The canonical SMILES for [N'-[2-(3-methoxyphenyl)acetyl]carbamimidoyl] 3-[2-amino-2-[N-[2-(3-methoxyphenyl)acetyl]carbamimidoyl]sulfanylethyl]sulfanylpropanimidothioate is [H]/N=C(/CCSCC(N)S/C(=N\[H])NC(=O)Cc1cccc(OC)c1)S/C(N)=N/C(=O)Cc1cccc(OC)c1.
What is the InChIKey of [N'-[2-(3-methoxyphenyl)acetyl]carbamimidoyl] 3-[2-amino-2-[N-[2-(3-methoxyphenyl)acetyl]carbamimidoyl]sulfanylethyl]sulfanylpropanimidothioate?
The InChIKey is UEHDDRGHTHICAP-QOMWVZHYSA-N. The full InChI is InChI=1S/C25H32N6O4S3/c1-34-18-7-3-5-16(11-18)13-22(32)30-24(28)37-20(26)9-10-36-15-21(27)38-25(29)31-23(33)14-17-6-4-8-19(12-17)35-2/h3-8,11-12,21,26H,9-10,13-15,27H2,1-2H3,(H2,28,30,32)(H2,29,31,33)/b26-20-.
What are the key properties of [N'-[2-(3-methoxyphenyl)acetyl]carbamimidoyl] 3-[2-amino-2-[N-[2-(3-methoxyphenyl)acetyl]carbamimidoyl]sulfanylethyl]sulfanylpropanimidothioate?
[N'-[2-(3-methoxyphenyl)acetyl]carbamimidoyl] 3-[2-amino-2-[N-[2-(3-methoxyphenyl)acetyl]carbamimidoyl]sulfanylethyl]sulfanylpropanimidothioate has a molecular weight of 576.77 g/mol, XLogP of 3.23, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[2-(3-methoxyphenyl)acetyl]carbamimidoyl] 3-[2-amino-2-[N-[2-(3-methoxyphenyl)acetyl]carbamimidoyl]sulfanylethyl]sulfanylpropanimidothioate is sourced from PubChem (CID 144641135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).