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

C15H18N6OS2 — CID 22302201

IUPAC1-methyl-1-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea
SMILESC=CCn1c(SCC(=O)NN(C)C(N)=S)nnc1-c1ccccc1
InChIInChI=1S/C15H18N6OS2/c1-3-9-21-13(11-7-5-4-6-8-11)17-18-15(21)24-10-12(22)19-20(2)14(16)23/h3-8H,1,9-10H2,2H3,(H2,16,23)(H,19,22)
InChIKeyJUBZFDUHBQXQOV-UHFFFAOYSA-N
MW362.48 g/mol
LogP1.43
Rot. Bonds6

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

1-methyl-1-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea (PubChem CID 22302201) has the molecular formula C15H18N6OS2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 1-methyl-1-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-methyl-1-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea
PubChem CID22302201
Molecular FormulaC15H18N6OS2
Molecular Weight362.48 g/mol
Exact Mass362.10
IUPAC Name1-methyl-1-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea
SMILESC=CCn1c(SCC(=O)NN(C)C(N)=S)nnc1-c1ccccc1
InChIInChI=1S/C15H18N6OS2/c1-3-9-21-13(11-7-5-4-6-8-11)17-18-15(21)24-10-12(22)19-20(2)14(16)23/h3-8H,1,9-10H2,2H3,(H2,16,23)(H,19,22)
InChIKeyJUBZFDUHBQXQOV-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
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

N-butan-2-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3388663
N-pentan-3-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2602694
N-benzyl-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730313
N-(4-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2398672
1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1-prop-2-enylthiourea
CID 22302176
N-(4-phenoxyphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2044752
N-benzyl-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2575279
methyl 4-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 979043
N-(4-methyl-1,3-thiazol-2-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5163093
N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2602652
N-(3,4-dichlorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2045945
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
CID 41422477

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea?
The IUPAC name of 1-methyl-1-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea (CID 22302201) is 1-methyl-1-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea.
What is the SMILES notation for 1-methyl-1-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea?
The canonical SMILES for 1-methyl-1-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea is C=CCn1c(SCC(=O)NN(C)C(N)=S)nnc1-c1ccccc1.
What is the InChIKey of 1-methyl-1-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea?
The InChIKey is JUBZFDUHBQXQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6OS2/c1-3-9-21-13(11-7-5-4-6-8-11)17-18-15(21)24-10-12(22)19-20(2)14(16)23/h3-8H,1,9-10H2,2H3,(H2,16,23)(H,19,22).
What are the key properties of 1-methyl-1-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea?
1-methyl-1-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea has a molecular weight of 362.48 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea is sourced from PubChem (CID 22302201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).