N-[(4-butylphenyl)carbamothioyl]-3-fluorobenzamide

C18H19FN2OS — CID 2279604

IUPACN-[(4-butylphenyl)carbamothioyl]-3-fluorobenzamide
SMILESCCCCc1ccc(NC(=S)NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C18H19FN2OS/c1-2-3-5-13-8-10-16(11-9-13)20-18(23)21-17(22)14-6-4-7-15(19)12-14/h4,6-12H,2-3,5H2,1H3,(H2,20,21,22,23)
InChIKeyFGJKXJXAQSAEDH-UHFFFAOYSA-N
MW330.43 g/mol
LogP4.30
Rot. Bonds5

About N-[(4-butylphenyl)carbamothioyl]-3-fluorobenzamide

N-[(4-butylphenyl)carbamothioyl]-3-fluorobenzamide (PubChem CID 2279604) has the molecular formula C18H19FN2OS and a molecular weight of 330.43 g/mol. Its IUPAC name is N-[(4-butylphenyl)carbamothioyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(4-butylphenyl)carbamothioyl]-3-fluorobenzamide
PubChem CID2279604
Molecular FormulaC18H19FN2OS
Molecular Weight330.43 g/mol
Exact Mass330.12
IUPAC NameN-[(4-butylphenyl)carbamothioyl]-3-fluorobenzamide
SMILESCCCCc1ccc(NC(=S)NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C18H19FN2OS/c1-2-3-5-13-8-10-16(11-9-13)20-18(23)21-17(22)14-6-4-7-15(19)12-14/h4,6-12H,2-3,5H2,1H3,(H2,20,21,22,23)
InChIKeyFGJKXJXAQSAEDH-UHFFFAOYSA-N
XLogP4.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3-fluorobenzoyl)carbamothioylamino]phenyl]acetic acid
CID 28687153
N-[[4-(diethylamino)phenyl]carbamothioyl]-3-fluorobenzamide
CID 881518
N-[(4-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide
CID 881380
3-fluoro-N-(4-propylphenyl)benzamide
CID 26178121
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-fluorobenzamide
CID 3285165
3-fluoro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87472404
N-[(4-pentylphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide
CID 21041859
1-(4-butylphenyl)-3-(3,5-difluorophenyl)thiourea
CID 53488849
N-[(4-butylphenyl)carbamothioyl]propanamide
CID 4281226
3-[(4-butoxybenzoyl)carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 26159794
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
N-(4-fluorophenyl)-3-(tetradecanoylcarbamothioylamino)benzamide
CID 54791215

Frequently Asked Questions

What is the IUPAC name of N-[(4-butylphenyl)carbamothioyl]-3-fluorobenzamide?
The IUPAC name of N-[(4-butylphenyl)carbamothioyl]-3-fluorobenzamide (CID 2279604) is N-[(4-butylphenyl)carbamothioyl]-3-fluorobenzamide.
What is the SMILES notation for N-[(4-butylphenyl)carbamothioyl]-3-fluorobenzamide?
The canonical SMILES for N-[(4-butylphenyl)carbamothioyl]-3-fluorobenzamide is CCCCc1ccc(NC(=S)NC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of N-[(4-butylphenyl)carbamothioyl]-3-fluorobenzamide?
The InChIKey is FGJKXJXAQSAEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2OS/c1-2-3-5-13-8-10-16(11-9-13)20-18(23)21-17(22)14-6-4-7-15(19)12-14/h4,6-12H,2-3,5H2,1H3,(H2,20,21,22,23).
What are the key properties of N-[(4-butylphenyl)carbamothioyl]-3-fluorobenzamide?
N-[(4-butylphenyl)carbamothioyl]-3-fluorobenzamide has a molecular weight of 330.43 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butylphenyl)carbamothioyl]-3-fluorobenzamide is sourced from PubChem (CID 2279604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).