N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide

C16H13N3O2S2 — CID 887512

IUPACN-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide
SMILESCc1ccc(-c2csc(NC(=S)NC(=O)c3ccco3)n2)cc1
InChIInChI=1S/C16H13N3O2S2/c1-10-4-6-11(7-5-10)12-9-23-16(17-12)19-15(22)18-14(20)13-3-2-8-21-13/h2-9H,1H3,(H2,17,18,19,20,22)
InChIKeyCNLKDVWPAFAZQO-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.84
Rot. Bonds3

About N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide

N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide (PubChem CID 887512) has the molecular formula C16H13N3O2S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide
PubChem CID887512
Molecular FormulaC16H13N3O2S2
Molecular Weight343.43 g/mol
Exact Mass343.04
IUPAC NameN-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide
SMILESCc1ccc(-c2csc(NC(=S)NC(=O)c3ccco3)n2)cc1
InChIInChI=1S/C16H13N3O2S2/c1-10-4-6-11(7-5-10)12-9-23-16(17-12)19-15(22)18-14(20)13-3-2-8-21-13/h2-9H,1H3,(H2,17,18,19,20,22)
InChIKeyCNLKDVWPAFAZQO-UHFFFAOYSA-N
XLogP3.84
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide (CID 887512) is N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide is Cc1ccc(-c2csc(NC(=S)NC(=O)c3ccco3)n2)cc1.
What is the InChIKey of N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide?
The InChIKey is CNLKDVWPAFAZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S2/c1-10-4-6-11(7-5-10)12-9-23-16(17-12)19-15(22)18-14(20)13-3-2-8-21-13/h2-9H,1H3,(H2,17,18,19,20,22).
What are the key properties of N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide?
N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide has a molecular weight of 343.43 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 887512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).