4-methoxy-N-(phenylcarbamothioyl)benzenecarbothioamide

C15H14N2OS2 — CID 12778974

IUPAC4-methoxy-N-(phenylcarbamothioyl)benzenecarbothioamide
SMILESCOc1ccc(C(=S)NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C15H14N2OS2/c1-18-13-9-7-11(8-10-13)14(19)17-15(20)16-12-5-3-2-4-6-12/h2-10H,1H3,(H2,16,17,19,20)
InChIKeyDSXWQXSABPVMQE-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.36
Rot. Bonds3

About 4-methoxy-N-(phenylcarbamothioyl)benzenecarbothioamide

4-methoxy-N-(phenylcarbamothioyl)benzenecarbothioamide (PubChem CID 12778974) has the molecular formula C15H14N2OS2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 4-methoxy-N-(phenylcarbamothioyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-methoxy-N-(phenylcarbamothioyl)benzenecarbothioamide
PubChem CID12778974
Molecular FormulaC15H14N2OS2
Molecular Weight302.42 g/mol
Exact Mass302.05
IUPAC Name4-methoxy-N-(phenylcarbamothioyl)benzenecarbothioamide
SMILESCOc1ccc(C(=S)NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C15H14N2OS2/c1-18-13-9-7-11(8-10-13)14(19)17-15(20)16-12-5-3-2-4-6-12/h2-10H,1H3,(H2,16,17,19,20)
InChIKeyDSXWQXSABPVMQE-UHFFFAOYSA-N
XLogP3.36
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyanilino)-3-phenylthiourea
CID 14147208
4-methoxy-N-[4-(phenylcarbamothioylamino)phenyl]sulfonylbenzamide
CID 22921499
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
1-[1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-phenylurea
CID 3710651
3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 802596
1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea
CID 8618425
N-hydroxy-4-methoxybenzenecarbothioamide
CID 12637483
1-(3-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 1288991
benzyl-[[(4-methoxyphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium
CID 6347354
4-methoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233680
1-(4-methoxyphenyl)-3-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]thiourea
CID 118887605
1-(4-methoxyphenyl)-1-methyl-3-phenylthiourea
CID 116508176

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(phenylcarbamothioyl)benzenecarbothioamide?
The IUPAC name of 4-methoxy-N-(phenylcarbamothioyl)benzenecarbothioamide (CID 12778974) is 4-methoxy-N-(phenylcarbamothioyl)benzenecarbothioamide.
What is the SMILES notation for 4-methoxy-N-(phenylcarbamothioyl)benzenecarbothioamide?
The canonical SMILES for 4-methoxy-N-(phenylcarbamothioyl)benzenecarbothioamide is COc1ccc(C(=S)NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 4-methoxy-N-(phenylcarbamothioyl)benzenecarbothioamide?
The InChIKey is DSXWQXSABPVMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS2/c1-18-13-9-7-11(8-10-13)14(19)17-15(20)16-12-5-3-2-4-6-12/h2-10H,1H3,(H2,16,17,19,20).
What are the key properties of 4-methoxy-N-(phenylcarbamothioyl)benzenecarbothioamide?
4-methoxy-N-(phenylcarbamothioyl)benzenecarbothioamide has a molecular weight of 302.42 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(phenylcarbamothioyl)benzenecarbothioamide is sourced from PubChem (CID 12778974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).