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

C20H20N6OS2 — CID 2813648

IUPAC1-phenyl-3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea
SMILESC=CCn1c(SCC(=O)NNC(=S)Nc2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C20H20N6OS2/c1-2-13-26-18(15-9-5-3-6-10-15)23-25-20(26)29-14-17(27)22-24-19(28)21-16-11-7-4-8-12-16/h2-12H,1,13-14H2,(H,22,27)(H2,21,24,28)
InChIKeyQVZIRBXIWLTGTF-UHFFFAOYSA-N
MW424.56 g/mol
LogP3.24
Rot. Bonds7

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

1-phenyl-3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea (PubChem CID 2813648) has the molecular formula C20H20N6OS2 and a molecular weight of 424.56 g/mol. Its IUPAC name is 1-phenyl-3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea
PubChem CID2813648
Molecular FormulaC20H20N6OS2
Molecular Weight424.56 g/mol
Exact Mass424.11
IUPAC Name1-phenyl-3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea
SMILESC=CCn1c(SCC(=O)NNC(=S)Nc2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C20H20N6OS2/c1-2-13-26-18(15-9-5-3-6-10-15)23-25-20(26)29-14-17(27)22-24-19(28)21-16-11-7-4-8-12-16/h2-12H,1,13-14H2,(H,22,27)(H2,21,24,28)
InChIKeyQVZIRBXIWLTGTF-UHFFFAOYSA-N
XLogP3.24
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 53.24
H-Bond Donors ≤ 53
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

N-Phenyl-2-(5-phenyl-2H-(1,2,4)triazol-3-ylsulfanyl)-acetamide
CID 684474
2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 728570
2-{2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-N-phenyl-1-hydrazinecarboxamide
CID 2814556
2-((5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)-N-phenylacetamide
CID 865210
2-{[5-benzyl-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylacetamide
CID 2194313
1-[[2-[(4-Methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea
CID 2815107
N-tert-Butyl-2-[4-(4-dimethylamino-benzylamino)-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 1017363
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1130285
2-{2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-N-phenyl-1-hydrazinecarbothioamide
CID 2814541
2-{[5-(4-methylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-(5-methylthiophen-2-yl)methylidene]acetohydrazide
CID 6885889
N-(4-Dimethylamino-phenyl)-2-[4-ethyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 646965
2-[4-Ethyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 652620

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea?
The IUPAC name of 1-phenyl-3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea (CID 2813648) is 1-phenyl-3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea.
What is the SMILES notation for 1-phenyl-3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea?
The canonical SMILES for 1-phenyl-3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea is C=CCn1c(SCC(=O)NNC(=S)Nc2ccccc2)nnc1-c1ccccc1.
What is the InChIKey of 1-phenyl-3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea?
The InChIKey is QVZIRBXIWLTGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6OS2/c1-2-13-26-18(15-9-5-3-6-10-15)23-25-20(26)29-14-17(27)22-24-19(28)21-16-11-7-4-8-12-16/h2-12H,1,13-14H2,(H,22,27)(H2,21,24,28).
What are the key properties of 1-phenyl-3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea?
1-phenyl-3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea has a molecular weight of 424.56 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea is sourced from PubChem (CID 2813648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).