4-(3-fluoro-4-methoxyanilino)benzenecarbothioamide

C14H13FN2OS — CID 43380976

IUPAC4-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
SMILESCOc1ccc(Nc2ccc(C(N)=S)cc2)cc1F
InChIInChI=1S/C14H13FN2OS/c1-18-13-7-6-11(8-12(13)15)17-10-4-2-9(3-5-10)14(16)19/h2-8,17H,1H3,(H2,16,19)
InChIKeyPOZKFCVWPNFCDK-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.21
Rot. Bonds4

About 4-(3-fluoro-4-methoxyanilino)benzenecarbothioamide

4-(3-fluoro-4-methoxyanilino)benzenecarbothioamide (PubChem CID 43380976) has the molecular formula C14H13FN2OS and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-(3-fluoro-4-methoxyanilino)benzenecarbothioamide.

Molecular Properties

Compound Name4-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
PubChem CID43380976
Molecular FormulaC14H13FN2OS
Molecular Weight276.34 g/mol
Exact Mass276.07
IUPAC Name4-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
SMILESCOc1ccc(Nc2ccc(C(N)=S)cc2)cc1F
InChIInChI=1S/C14H13FN2OS/c1-18-13-7-6-11(8-12(13)15)17-10-4-2-9(3-5-10)14(16)19/h2-8,17H,1H3,(H2,16,19)
InChIKeyPOZKFCVWPNFCDK-UHFFFAOYSA-N
XLogP3.21
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.21
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

5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
CID 62494355
2-fluoro-4-(4-methoxy-3-methylanilino)benzenecarbothioamide
CID 115368090
4-(3-fluoro-4-methoxyanilino)-2,6-dimethylpyridine-3-carbothioamide
CID 81060556
3-amino-4-methoxybenzenecarbothioamide
CID 91875277
4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide
CID 115367799
3-chloro-4-(3,4-dimethoxyanilino)benzenecarbothioamide
CID 63086601
3-fluoro-4-methoxy-N-methylaniline
CID 21307269
N-(3-chlorophenyl)-3-fluoro-4-methoxyaniline
CID 82536944
4-N-(3-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 43380714
2-(3,4-dimethoxyanilino)-6-fluorobenzenecarbothioamide
CID 79516459
4-(2,5-difluoro-4-methylanilino)benzenecarbothioamide
CID 103586198
N-[4-(3,4-dimethoxyanilino)phenyl]-3,4-difluorobenzamide
CID 112988010

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methoxyanilino)benzenecarbothioamide?
The IUPAC name of 4-(3-fluoro-4-methoxyanilino)benzenecarbothioamide (CID 43380976) is 4-(3-fluoro-4-methoxyanilino)benzenecarbothioamide.
What is the SMILES notation for 4-(3-fluoro-4-methoxyanilino)benzenecarbothioamide?
The canonical SMILES for 4-(3-fluoro-4-methoxyanilino)benzenecarbothioamide is COc1ccc(Nc2ccc(C(N)=S)cc2)cc1F.
What is the InChIKey of 4-(3-fluoro-4-methoxyanilino)benzenecarbothioamide?
The InChIKey is POZKFCVWPNFCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2OS/c1-18-13-7-6-11(8-12(13)15)17-10-4-2-9(3-5-10)14(16)19/h2-8,17H,1H3,(H2,16,19).
What are the key properties of 4-(3-fluoro-4-methoxyanilino)benzenecarbothioamide?
4-(3-fluoro-4-methoxyanilino)benzenecarbothioamide has a molecular weight of 276.34 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methoxyanilino)benzenecarbothioamide is sourced from PubChem (CID 43380976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).