N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-phenylmethoxybenzamide

C25H21N3O3S2 — CID 17113568

IUPACN-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-phenylmethoxybenzamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)n2)cc1
InChIInChI=1S/C25H21N3O3S2/c1-30-20-11-7-18(8-12-20)22-16-33-25(26-22)28-24(32)27-23(29)19-9-13-21(14-10-19)31-15-17-5-3-2-4-6-17/h2-14,16H,15H2,1H3,(H2,26,27,28,29,32)
InChIKeyNEACCTPTJHMYAB-UHFFFAOYSA-N
MW475.60 g/mol
LogP5.52
Rot. Bonds7

About N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-phenylmethoxybenzamide

N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-phenylmethoxybenzamide (PubChem CID 17113568) has the molecular formula C25H21N3O3S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-phenylmethoxybenzamide
PubChem CID17113568
Molecular FormulaC25H21N3O3S2
Molecular Weight475.60 g/mol
Exact Mass475.10
IUPAC NameN-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-phenylmethoxybenzamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)n2)cc1
InChIInChI=1S/C25H21N3O3S2/c1-30-20-11-7-18(8-12-20)22-16-33-25(26-22)28-24(32)27-23(29)19-9-13-21(14-10-19)31-15-17-5-3-2-4-6-17/h2-14,16H,15H2,1H3,(H2,26,27,28,29,32)
InChIKeyNEACCTPTJHMYAB-UHFFFAOYSA-N
XLogP5.52
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-phenylacetamide
CID 3502964
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide
CID 5093643
4-fluoro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 1275742
N-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide
CID 54860548
4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4947562
3-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 1018432
N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylmethoxybenzamide
CID 17104557
3-butoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 2283270
N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 17115038
4-[(3-methylphenoxy)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 126187920
N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-2,2-dimethylpropanamide
CID 17099839
4-methoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide
CID 23849497

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-phenylmethoxybenzamide?
The IUPAC name of N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-phenylmethoxybenzamide (CID 17113568) is N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-phenylmethoxybenzamide?
The canonical SMILES for N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-phenylmethoxybenzamide is COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)n2)cc1.
What is the InChIKey of N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-phenylmethoxybenzamide?
The InChIKey is NEACCTPTJHMYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S2/c1-30-20-11-7-18(8-12-20)22-16-33-25(26-22)28-24(32)27-23(29)19-9-13-21(14-10-19)31-15-17-5-3-2-4-6-17/h2-14,16H,15H2,1H3,(H2,26,27,28,29,32).
What are the key properties of N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-phenylmethoxybenzamide?
N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-phenylmethoxybenzamide has a molecular weight of 475.60 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 17113568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).