1-carbamothioyl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide

C14H23N5OS — CID 64519814

IUPAC1-carbamothioyl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide
SMILESCc1nc(CN(C)C(=O)C2(C(N)=S)CCCCCC2)n[nH]1
InChIInChI=1S/C14H23N5OS/c1-10-16-11(18-17-10)9-19(2)13(20)14(12(15)21)7-5-3-4-6-8-14/h3-9H2,1-2H3,(H2,15,21)(H,16,17,18)
InChIKeyJVYJRWKKUNFMLY-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.70
Rot. Bonds4

About 1-carbamothioyl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide

1-carbamothioyl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide (PubChem CID 64519814) has the molecular formula C14H23N5OS and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-carbamothioyl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide
PubChem CID64519814
Molecular FormulaC14H23N5OS
Molecular Weight309.44 g/mol
Exact Mass309.16
IUPAC Name1-carbamothioyl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide
SMILESCc1nc(CN(C)C(=O)C2(C(N)=S)CCCCCC2)n[nH]1
InChIInChI=1S/C14H23N5OS/c1-10-16-11(18-17-10)9-19(2)13(20)14(12(15)21)7-5-3-4-6-8-14/h3-9H2,1-2H3,(H2,15,21)(H,16,17,18)
InChIKeyJVYJRWKKUNFMLY-UHFFFAOYSA-N
XLogP1.70
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide (CID 64519814) is 1-carbamothioyl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide is Cc1nc(CN(C)C(=O)C2(C(N)=S)CCCCCC2)n[nH]1.
What is the InChIKey of 1-carbamothioyl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide?
The InChIKey is JVYJRWKKUNFMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS/c1-10-16-11(18-17-10)9-19(2)13(20)14(12(15)21)7-5-3-4-6-8-14/h3-9H2,1-2H3,(H2,15,21)(H,16,17,18).
What are the key properties of 1-carbamothioyl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide?
1-carbamothioyl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide has a molecular weight of 309.44 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide is sourced from PubChem (CID 64519814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).