1-carbamothioyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide

C13H21N5OS — CID 62116987

IUPAC1-carbamothioyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide
SMILESCn1cnnc1CNC(=O)C1(C(N)=S)CCCCCC1
InChIInChI=1S/C13H21N5OS/c1-18-9-16-17-10(18)8-15-12(19)13(11(14)20)6-4-2-3-5-7-13/h9H,2-8H2,1H3,(H2,14,20)(H,15,19)
InChIKeyRQCSXENQWUJYHK-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.06
Rot. Bonds4

About 1-carbamothioyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide

1-carbamothioyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide (PubChem CID 62116987) has the molecular formula C13H21N5OS and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-carbamothioyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide
PubChem CID62116987
Molecular FormulaC13H21N5OS
Molecular Weight295.41 g/mol
Exact Mass295.15
IUPAC Name1-carbamothioyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide
SMILESCn1cnnc1CNC(=O)C1(C(N)=S)CCCCCC1
InChIInChI=1S/C13H21N5OS/c1-18-9-16-17-10(18)8-15-12(19)13(11(14)20)6-4-2-3-5-7-13/h9H,2-8H2,1H3,(H2,14,20)(H,15,19)
InChIKeyRQCSXENQWUJYHK-UHFFFAOYSA-N
XLogP1.06
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide
CID 76936040
1-carbamothioyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutane-1-carboxamide
CID 80591373
1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid
CID 62119059
1-carbamothioyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]cyclopentane-1-carboxamide
CID 106035310
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide
CID 115584088
2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 82237375
3-amino-2,2-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylidenepropanamide
CID 62116986
1-[[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451552
1-carbamothioyl-N-[(4-fluorophenyl)methyl]cyclopentane-1-carboxamide
CID 55037907
1-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiourea
CID 115583353
2-(azetidin-3-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propanamide
CID 116676800
4-carbamothioyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide
CID 62116994

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide (CID 62116987) is 1-carbamothioyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide is Cn1cnnc1CNC(=O)C1(C(N)=S)CCCCCC1.
What is the InChIKey of 1-carbamothioyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide?
The InChIKey is RQCSXENQWUJYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5OS/c1-18-9-16-17-10(18)8-15-12(19)13(11(14)20)6-4-2-3-5-7-13/h9H,2-8H2,1H3,(H2,14,20)(H,15,19).
What are the key properties of 1-carbamothioyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide?
1-carbamothioyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide has a molecular weight of 295.41 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide is sourced from PubChem (CID 62116987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).