1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-(2-phenylsulfanylethyl)thiourea

C18H21N3OS3 — CID 9095240

IUPAC1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-(2-phenylsulfanylethyl)thiourea
SMILESCc1ccc(SCC(=O)NNC(=S)NCCSc2ccccc2)cc1
InChIInChI=1S/C18H21N3OS3/c1-14-7-9-16(10-8-14)25-13-17(22)20-21-18(23)19-11-12-24-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,20,22)(H2,19,21,23)
InChIKeyKPKHLQMBAXBHBW-UHFFFAOYSA-N
MW391.59 g/mol
LogP3.37
Rot. Bonds7

About 1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-(2-phenylsulfanylethyl)thiourea

1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-(2-phenylsulfanylethyl)thiourea (PubChem CID 9095240) has the molecular formula C18H21N3OS3 and a molecular weight of 391.59 g/mol. Its IUPAC name is 1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-(2-phenylsulfanylethyl)thiourea.

Molecular Properties

Compound Name1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-(2-phenylsulfanylethyl)thiourea
PubChem CID9095240
Molecular FormulaC18H21N3OS3
Molecular Weight391.59 g/mol
Exact Mass391.08
IUPAC Name1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-(2-phenylsulfanylethyl)thiourea
SMILESCc1ccc(SCC(=O)NNC(=S)NCCSc2ccccc2)cc1
InChIInChI=1S/C18H21N3OS3/c1-14-7-9-16(10-8-14)25-13-17(22)20-21-18(23)19-11-12-24-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,20,22)(H2,19,21,23)
InChIKeyKPKHLQMBAXBHBW-UHFFFAOYSA-N
XLogP3.37
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.59
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-pentylthiourea
CID 9220301
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 7630193
1,3-bis(2-phenylsulfanylethyl)thiourea
CID 9284073
1-(2,5-dimethylphenyl)-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea
CID 8682794
1-benzyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
CID 9093461
1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
CID 2287978
2-benzylsulfanyl-N'-[2-(4-methylphenyl)sulfanylacetyl]acetohydrazide
CID 9418190
2-(2-chlorophenyl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 7604280
N'-acetyl-2-(4-methylphenyl)sulfanylacetohydrazide
CID 17394299
(2R)-2-(4-methylphenyl)sulfanyl-N-(2-phenylsulfanylethyl)propanamide
CID 9483097
N-[2-(4-methylphenyl)sulfanylethyl]-2-(phenylcarbamoylamino)acetamide
CID 24583699
N'-[2-(4-fluorophenyl)sulfanylacetyl]-2-(4-methylphenyl)sulfanylacetohydrazide
CID 7970067

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-(2-phenylsulfanylethyl)thiourea?
The IUPAC name of 1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-(2-phenylsulfanylethyl)thiourea (CID 9095240) is 1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-(2-phenylsulfanylethyl)thiourea.
What is the SMILES notation for 1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-(2-phenylsulfanylethyl)thiourea?
The canonical SMILES for 1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-(2-phenylsulfanylethyl)thiourea is Cc1ccc(SCC(=O)NNC(=S)NCCSc2ccccc2)cc1.
What is the InChIKey of 1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-(2-phenylsulfanylethyl)thiourea?
The InChIKey is KPKHLQMBAXBHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS3/c1-14-7-9-16(10-8-14)25-13-17(22)20-21-18(23)19-11-12-24-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,20,22)(H2,19,21,23).
What are the key properties of 1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-(2-phenylsulfanylethyl)thiourea?
1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-(2-phenylsulfanylethyl)thiourea has a molecular weight of 391.59 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-(2-phenylsulfanylethyl)thiourea is sourced from PubChem (CID 9095240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).