3-[3-imino-3-[N-[2-(2-methylphenyl)propanoyl]carbamimidoyl]sulfanylpropyl]sulfanylpropanimidoyl 4-(2-methylphenyl)-3-oxopentanimidothioate

C29H37N5O2S3 — CID 148904115

IUPAC3-[3-imino-3-[N-[2-(2-methylphenyl)propanoyl]carbamimidoyl]sulfanylpropyl]sulfanylpropanimidoyl 4-(2-methylphenyl)-3-oxopentanimidothioate
SMILES[H]/N=C(/CCSCC/C(=N\[H])S/C(=N\[H])NC(=O)C(C)c1ccccc1C)S/C(CC(=O)C(C)c1ccccc1C)=N/[H]
InChIInChI=1S/C29H37N5O2S3/c1-18-9-5-7-11-22(18)20(3)24(35)17-27(32)38-25(30)13-15-37-16-14-26(31)39-29(33)34-28(36)21(4)23-12-8-6-10-19(23)2/h5-12,20-21,30-32H,13-17H2,1-4H3,(H2,33,34,36)/b30-25-,31-26+,32-27+
InChIKeyPHJALSNYUPCLRJ-JZQQPSGLSA-N
MW583.85 g/mol
LogP7.13
Rot. Bonds12

About 3-[3-imino-3-[N-[2-(2-methylphenyl)propanoyl]carbamimidoyl]sulfanylpropyl]sulfanylpropanimidoyl 4-(2-methylphenyl)-3-oxopentanimidothioate

3-[3-imino-3-[N-[2-(2-methylphenyl)propanoyl]carbamimidoyl]sulfanylpropyl]sulfanylpropanimidoyl 4-(2-methylphenyl)-3-oxopentanimidothioate (PubChem CID 148904115) has the molecular formula C29H37N5O2S3 and a molecular weight of 583.85 g/mol. Its IUPAC name is 3-[3-imino-3-[N-[2-(2-methylphenyl)propanoyl]carbamimidoyl]sulfanylpropyl]sulfanylpropanimidoyl 4-(2-methylphenyl)-3-oxopentanimidothioate.

Molecular Properties

Compound Name3-[3-imino-3-[N-[2-(2-methylphenyl)propanoyl]carbamimidoyl]sulfanylpropyl]sulfanylpropanimidoyl 4-(2-methylphenyl)-3-oxopentanimidothioate
PubChem CID148904115
Molecular FormulaC29H37N5O2S3
Molecular Weight583.85 g/mol
Exact Mass583.21
IUPAC Name3-[3-imino-3-[N-[2-(2-methylphenyl)propanoyl]carbamimidoyl]sulfanylpropyl]sulfanylpropanimidoyl 4-(2-methylphenyl)-3-oxopentanimidothioate
SMILES[H]/N=C(/CCSCC/C(=N\[H])S/C(=N\[H])NC(=O)C(C)c1ccccc1C)S/C(CC(=O)C(C)c1ccccc1C)=N/[H]
InChIInChI=1S/C29H37N5O2S3/c1-18-9-5-7-11-22(18)20(3)24(35)17-27(32)38-25(30)13-15-37-16-14-26(31)39-29(33)34-28(36)21(4)23-12-8-6-10-19(23)2/h5-12,20-21,30-32H,13-17H2,1-4H3,(H2,33,34,36)/b30-25-,31-26+,32-27+
InChIKeyPHJALSNYUPCLRJ-JZQQPSGLSA-N
XLogP7.13
TPSA141.57 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.85
LogP ≤ 57.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-methyl-2-(2-methylphenyl)propanamide
CID 97305047
(3R)-3-(2-methylphenyl)butan-2-one
CID 90139628
2-(2-methylphenyl)-N-[5-[2-[2-[5-[3-(2-methylphenyl)-2-oxobutyl]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 153047761
6-S-[N-[2-(2-chlorophenyl)acetyl]carbamimidoyl] 1-S-[4-(2-chlorophenyl)-3-oxobutanimidoyl] hexanediimidothioate
CID 148537076
3-[2-[[(1S)-1-(2-methylphenyl)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 93262615
methyl 3-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfanylpropanoate
CID 64613723
3-(2-carboxyethylsulfanyl)propanoic acid;1,2-xylene
CID 70572078
2-hydroxy-4-(2-methylphenyl)pentan-3-one
CID 66769752
2-(2-methylphenyl)propanamide;dihydrochloride
CID 162317897
3-(2-methylphenyl)-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 112511684
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2-(3-methylbutylsulfanyl)acetamide
CID 111119954
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-4-methylpentanamide
CID 111119754

Frequently Asked Questions

What is the IUPAC name of 3-[3-imino-3-[N-[2-(2-methylphenyl)propanoyl]carbamimidoyl]sulfanylpropyl]sulfanylpropanimidoyl 4-(2-methylphenyl)-3-oxopentanimidothioate?
The IUPAC name of 3-[3-imino-3-[N-[2-(2-methylphenyl)propanoyl]carbamimidoyl]sulfanylpropyl]sulfanylpropanimidoyl 4-(2-methylphenyl)-3-oxopentanimidothioate (CID 148904115) is 3-[3-imino-3-[N-[2-(2-methylphenyl)propanoyl]carbamimidoyl]sulfanylpropyl]sulfanylpropanimidoyl 4-(2-methylphenyl)-3-oxopentanimidothioate.
What is the SMILES notation for 3-[3-imino-3-[N-[2-(2-methylphenyl)propanoyl]carbamimidoyl]sulfanylpropyl]sulfanylpropanimidoyl 4-(2-methylphenyl)-3-oxopentanimidothioate?
The canonical SMILES for 3-[3-imino-3-[N-[2-(2-methylphenyl)propanoyl]carbamimidoyl]sulfanylpropyl]sulfanylpropanimidoyl 4-(2-methylphenyl)-3-oxopentanimidothioate is [H]/N=C(/CCSCC/C(=N\[H])S/C(=N\[H])NC(=O)C(C)c1ccccc1C)S/C(CC(=O)C(C)c1ccccc1C)=N/[H].
What is the InChIKey of 3-[3-imino-3-[N-[2-(2-methylphenyl)propanoyl]carbamimidoyl]sulfanylpropyl]sulfanylpropanimidoyl 4-(2-methylphenyl)-3-oxopentanimidothioate?
The InChIKey is PHJALSNYUPCLRJ-JZQQPSGLSA-N. The full InChI is InChI=1S/C29H37N5O2S3/c1-18-9-5-7-11-22(18)20(3)24(35)17-27(32)38-25(30)13-15-37-16-14-26(31)39-29(33)34-28(36)21(4)23-12-8-6-10-19(23)2/h5-12,20-21,30-32H,13-17H2,1-4H3,(H2,33,34,36)/b30-25-,31-26+,32-27+.
What are the key properties of 3-[3-imino-3-[N-[2-(2-methylphenyl)propanoyl]carbamimidoyl]sulfanylpropyl]sulfanylpropanimidoyl 4-(2-methylphenyl)-3-oxopentanimidothioate?
3-[3-imino-3-[N-[2-(2-methylphenyl)propanoyl]carbamimidoyl]sulfanylpropyl]sulfanylpropanimidoyl 4-(2-methylphenyl)-3-oxopentanimidothioate has a molecular weight of 583.85 g/mol, XLogP of 7.13, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-imino-3-[N-[2-(2-methylphenyl)propanoyl]carbamimidoyl]sulfanylpropyl]sulfanylpropanimidoyl 4-(2-methylphenyl)-3-oxopentanimidothioate is sourced from PubChem (CID 148904115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).