N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-fluorobenzamide

C18H19FN2OS — CID 881390

IUPACN-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-fluorobenzamide
SMILESCC[C@H](C)c1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H19FN2OS/c1-3-12(2)13-6-10-16(11-7-13)20-18(23)21-17(22)14-4-8-15(19)9-5-14/h4-12H,3H2,1-2H3,(H2,20,21,22,23)/t12-/m0/s1
InChIKeyQNOJCRJFQUCFTF-LBPRGKRZSA-N
MW330.43 g/mol
LogP4.47
Rot. Bonds4

About N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-fluorobenzamide

N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-fluorobenzamide (PubChem CID 881390) has the molecular formula C18H19FN2OS and a molecular weight of 330.43 g/mol. Its IUPAC name is N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-fluorobenzamide
PubChem CID881390
Molecular FormulaC18H19FN2OS
Molecular Weight330.43 g/mol
Exact Mass330.12
IUPAC NameN-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-fluorobenzamide
SMILESCC[C@H](C)c1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H19FN2OS/c1-3-12(2)13-6-10-16(11-7-13)20-18(23)21-17(22)14-4-8-15(19)9-5-14/h4-12H,3H2,1-2H3,(H2,20,21,22,23)/t12-/m0/s1
InChIKeyQNOJCRJFQUCFTF-LBPRGKRZSA-N
XLogP4.47
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.47
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

N-[(4-butan-2-ylphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099848
N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 1048185
3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 1048241
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1337935
4-[(4-fluorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 17231504
N-[(4-acetamidophenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177592
N-[[4-(diethylamino)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 1016533
4-benzamido-N-(4-butan-2-ylphenyl)benzamide
CID 17153198
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1338561
N-[(4-aminophenyl)carbamothioyl]-4-propan-2-ylbenzamide;hydrochloride
CID 88531052
1-acetamido-3-(4-butan-2-ylphenyl)thiourea
CID 17372241
4-bromo-N-(4-butan-2-ylphenyl)benzamide
CID 2842671

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-fluorobenzamide?
The IUPAC name of N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-fluorobenzamide (CID 881390) is N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-fluorobenzamide.
What is the SMILES notation for N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-fluorobenzamide?
The canonical SMILES for N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-fluorobenzamide is CC[C@H](C)c1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-fluorobenzamide?
The InChIKey is QNOJCRJFQUCFTF-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19FN2OS/c1-3-12(2)13-6-10-16(11-7-13)20-18(23)21-17(22)14-4-8-15(19)9-5-14/h4-12H,3H2,1-2H3,(H2,20,21,22,23)/t12-/m0/s1.
What are the key properties of N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-fluorobenzamide?
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-fluorobenzamide has a molecular weight of 330.43 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-fluorobenzamide is sourced from PubChem (CID 881390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).