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

C14H21N3OS2 — CID 63283794

IUPAC1-carbamothioyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide
SMILESCc1ncsc1CNC(=O)C1(C(N)=S)CCCCCC1
InChIInChI=1S/C14H21N3OS2/c1-10-11(20-9-17-10)8-16-13(18)14(12(15)19)6-4-2-3-5-7-14/h9H,2-8H2,1H3,(H2,15,19)(H,16,18)
InChIKeyDBSGFYQSPPWTLW-UHFFFAOYSA-N
MW311.48 g/mol
LogP2.69
Rot. Bonds4

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

1-carbamothioyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide (PubChem CID 63283794) has the molecular formula C14H21N3OS2 and a molecular weight of 311.48 g/mol. Its IUPAC name is 1-carbamothioyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide
PubChem CID63283794
Molecular FormulaC14H21N3OS2
Molecular Weight311.48 g/mol
Exact Mass311.11
IUPAC Name1-carbamothioyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide
SMILESCc1ncsc1CNC(=O)C1(C(N)=S)CCCCCC1
InChIInChI=1S/C14H21N3OS2/c1-10-11(20-9-17-10)8-16-13(18)14(12(15)19)6-4-2-3-5-7-14/h9H,2-8H2,1H3,(H2,15,19)(H,16,18)
InChIKeyDBSGFYQSPPWTLW-UHFFFAOYSA-N
XLogP2.69
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.48
LogP ≤ 52.69
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-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide (CID 63283794) is 1-carbamothioyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide is Cc1ncsc1CNC(=O)C1(C(N)=S)CCCCCC1.
What is the InChIKey of 1-carbamothioyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide?
The InChIKey is DBSGFYQSPPWTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS2/c1-10-11(20-9-17-10)8-16-13(18)14(12(15)19)6-4-2-3-5-7-14/h9H,2-8H2,1H3,(H2,15,19)(H,16,18).
What are the key properties of 1-carbamothioyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide?
1-carbamothioyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide has a molecular weight of 311.48 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide is sourced from PubChem (CID 63283794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).