1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-prop-2-enylthiourea

C15H18N6OS2 — CID 22302176

IUPAC1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-prop-2-enylthiourea
SMILESC=CCN(NC(=O)CSc1nnc(-c2ccccc2)n1C)C(N)=S
InChIInChI=1S/C15H18N6OS2/c1-3-9-21(14(16)23)19-12(22)10-24-15-18-17-13(20(15)2)11-7-5-4-6-8-11/h3-8H,1,9-10H2,2H3,(H2,16,23)(H,19,22)
InChIKeyQUOGOBRWGRQTDN-UHFFFAOYSA-N
MW362.48 g/mol
LogP1.34
Rot. Bonds6

About 1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-prop-2-enylthiourea

1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-prop-2-enylthiourea (PubChem CID 22302176) has the molecular formula C15H18N6OS2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-prop-2-enylthiourea
PubChem CID22302176
Molecular FormulaC15H18N6OS2
Molecular Weight362.48 g/mol
Exact Mass362.10
IUPAC Name1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-prop-2-enylthiourea
SMILESC=CCN(NC(=O)CSc1nnc(-c2ccccc2)n1C)C(N)=S
InChIInChI=1S/C15H18N6OS2/c1-3-9-21(14(16)23)19-12(22)10-24-15-18-17-13(20(15)2)11-7-5-4-6-8-11/h3-8H,1,9-10H2,2H3,(H2,16,23)(H,19,22)
InChIKeyQUOGOBRWGRQTDN-UHFFFAOYSA-N
XLogP1.34
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-methyl-1-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea
CID 22302201
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 3461138
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
CID 78763499
N-(2-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1092241
N-(2,6-diethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1206517
N-(2-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2623213
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 41431344
N-[(3-chlorophenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895376
2-[[5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 23847530
N-[[(2R)-butan-2-yl]carbamoyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895668
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4825893

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-prop-2-enylthiourea?
The IUPAC name of 1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-prop-2-enylthiourea (CID 22302176) is 1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-prop-2-enylthiourea.
What is the SMILES notation for 1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-prop-2-enylthiourea?
The canonical SMILES for 1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-prop-2-enylthiourea is C=CCN(NC(=O)CSc1nnc(-c2ccccc2)n1C)C(N)=S.
What is the InChIKey of 1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-prop-2-enylthiourea?
The InChIKey is QUOGOBRWGRQTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6OS2/c1-3-9-21(14(16)23)19-12(22)10-24-15-18-17-13(20(15)2)11-7-5-4-6-8-11/h3-8H,1,9-10H2,2H3,(H2,16,23)(H,19,22).
What are the key properties of 1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-prop-2-enylthiourea?
1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-prop-2-enylthiourea has a molecular weight of 362.48 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-prop-2-enylthiourea is sourced from PubChem (CID 22302176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).