2-[(4-methoxybenzoyl)carbamothioylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide

C16H18N4O3S2 — CID 1000196

IUPAC2-[(4-methoxybenzoyl)carbamothioylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2nc(C)c(C(=O)N(C)C)s2)cc1
InChIInChI=1S/C16H18N4O3S2/c1-9-12(14(22)20(2)3)25-16(17-9)19-15(24)18-13(21)10-5-7-11(23-4)8-6-10/h5-8H,1-4H3,(H2,17,18,19,21,24)
InChIKeyZZJNUSLNHVOXKK-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.29
Rot. Bonds4

About 2-[(4-methoxybenzoyl)carbamothioylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide

2-[(4-methoxybenzoyl)carbamothioylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide (PubChem CID 1000196) has the molecular formula C16H18N4O3S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[(4-methoxybenzoyl)carbamothioylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-methoxybenzoyl)carbamothioylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
PubChem CID1000196
Molecular FormulaC16H18N4O3S2
Molecular Weight378.48 g/mol
Exact Mass378.08
IUPAC Name2-[(4-methoxybenzoyl)carbamothioylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2nc(C)c(C(=O)N(C)C)s2)cc1
InChIInChI=1S/C16H18N4O3S2/c1-9-12(14(22)20(2)3)25-16(17-9)19-15(24)18-13(21)10-5-7-11(23-4)8-6-10/h5-8H,1-4H3,(H2,17,18,19,21,24)
InChIKeyZZJNUSLNHVOXKK-UHFFFAOYSA-N
XLogP2.29
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[(4-methoxybenzoyl)carbamothioylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(4-methoxybenzoyl)carbamothioylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide (CID 1000196) is 2-[(4-methoxybenzoyl)carbamothioylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(4-methoxybenzoyl)carbamothioylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(4-methoxybenzoyl)carbamothioylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide is COc1ccc(C(=O)NC(=S)Nc2nc(C)c(C(=O)N(C)C)s2)cc1.
What is the InChIKey of 2-[(4-methoxybenzoyl)carbamothioylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is ZZJNUSLNHVOXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S2/c1-9-12(14(22)20(2)3)25-16(17-9)19-15(24)18-13(21)10-5-7-11(23-4)8-6-10/h5-8H,1-4H3,(H2,17,18,19,21,24).
What are the key properties of 2-[(4-methoxybenzoyl)carbamothioylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
2-[(4-methoxybenzoyl)carbamothioylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxybenzoyl)carbamothioylamino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 1000196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).