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

C15H23N3OS2 — CID 9220301

IUPAC1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)CSc1ccc(C)cc1
InChIInChI=1S/C15H23N3OS2/c1-3-4-5-10-16-15(20)18-17-14(19)11-21-13-8-6-12(2)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H,17,19)(H2,16,18,20)
InChIKeyYWIXBWGUKYKHJT-UHFFFAOYSA-N
MW325.50 g/mol
LogP2.77
Rot. Bonds7

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

1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-pentylthiourea (PubChem CID 9220301) has the molecular formula C15H23N3OS2 and a molecular weight of 325.50 g/mol. Its IUPAC name is 1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-pentylthiourea.

Molecular Properties

Compound Name1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-pentylthiourea
PubChem CID9220301
Molecular FormulaC15H23N3OS2
Molecular Weight325.50 g/mol
Exact Mass325.13
IUPAC Name1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)CSc1ccc(C)cc1
InChIInChI=1S/C15H23N3OS2/c1-3-4-5-10-16-15(20)18-17-14(19)11-21-13-8-6-12(2)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H,17,19)(H2,16,18,20)
InChIKeyYWIXBWGUKYKHJT-UHFFFAOYSA-N
XLogP2.77
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(2-phenylsulfanylethyl)thiourea
CID 9095240
1-(2,5-dimethylphenyl)-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea
CID 8682794
N'-acetyl-2-(4-methylphenyl)sulfanylacetohydrazide
CID 17394299
N'-[2-(4-fluorophenyl)sulfanylacetyl]-2-(4-methylphenyl)sulfanylacetohydrazide
CID 7970067
ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate
CID 60625103
1-hexyl-3-(hexylcarbamothioylamino)thiourea
CID 71356977
2-(4-methylphenyl)sulfanyl-N-pentan-2-ylacetamide
CID 2954459
(pentylcarbamothioylamino)urea
CID 3705847
1-(4-methylphenyl)sulfanyloctan-2-one
CID 66065161
tert-butyl N-[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamate
CID 2219793
1-[4-(difluoromethoxy)phenyl]-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea
CID 8682801
N-(heptylcarbamothioyl)-2-(4-methylphenoxy)acetamide
CID 4634200

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-pentylthiourea?
The IUPAC name of 1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-pentylthiourea (CID 9220301) is 1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-pentylthiourea.
What is the SMILES notation for 1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-pentylthiourea?
The canonical SMILES for 1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-pentylthiourea is CCCCCNC(=S)NNC(=O)CSc1ccc(C)cc1.
What is the InChIKey of 1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-pentylthiourea?
The InChIKey is YWIXBWGUKYKHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS2/c1-3-4-5-10-16-15(20)18-17-14(19)11-21-13-8-6-12(2)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H,17,19)(H2,16,18,20).
What are the key properties of 1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-pentylthiourea?
1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-pentylthiourea has a molecular weight of 325.50 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-pentylthiourea is sourced from PubChem (CID 9220301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).