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

C15H23N3OS2 — CID 63837978

IUPAC1-carbamothioyl-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide
SMILESCc1ncsc1CN(C)C(=O)C1(C(N)=S)CCCCCC1
InChIInChI=1S/C15H23N3OS2/c1-11-12(21-10-17-11)9-18(2)14(19)15(13(16)20)7-5-3-4-6-8-15/h10H,3-9H2,1-2H3,(H2,16,20)
InChIKeyNYHNGMRQAVOGHI-UHFFFAOYSA-N
MW325.50 g/mol
LogP3.04
Rot. Bonds4

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

1-carbamothioyl-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide (PubChem CID 63837978) has the molecular formula C15H23N3OS2 and a molecular weight of 325.50 g/mol. Its IUPAC name is 1-carbamothioyl-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide
PubChem CID63837978
Molecular FormulaC15H23N3OS2
Molecular Weight325.50 g/mol
Exact Mass325.13
IUPAC Name1-carbamothioyl-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide
SMILESCc1ncsc1CN(C)C(=O)C1(C(N)=S)CCCCCC1
InChIInChI=1S/C15H23N3OS2/c1-11-12(21-10-17-11)9-18(2)14(19)15(13(16)20)7-5-3-4-6-8-15/h10H,3-9H2,1-2H3,(H2,16,20)
InChIKeyNYHNGMRQAVOGHI-UHFFFAOYSA-N
XLogP3.04
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 53.04
H-Bond Donors ≤ 51
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-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide (CID 63837978) is 1-carbamothioyl-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide is Cc1ncsc1CN(C)C(=O)C1(C(N)=S)CCCCCC1.
What is the InChIKey of 1-carbamothioyl-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide?
The InChIKey is NYHNGMRQAVOGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS2/c1-11-12(21-10-17-11)9-18(2)14(19)15(13(16)20)7-5-3-4-6-8-15/h10H,3-9H2,1-2H3,(H2,16,20).
What are the key properties of 1-carbamothioyl-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide?
1-carbamothioyl-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide has a molecular weight of 325.50 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide is sourced from PubChem (CID 63837978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).