N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-4-fluorobenzamide

C18H17ClFN3OS — CID 2910752

IUPACN-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-4-fluorobenzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc(F)cc1
InChIInChI=1S/C18H17ClFN3OS/c19-15-11-14(7-8-16(15)23-9-1-2-10-23)21-18(25)22-17(24)12-3-5-13(20)6-4-12/h3-8,11H,1-2,9-10H2,(H2,21,22,24,25)
InChIKeyMWTSQGKITXMVOO-UHFFFAOYSA-N
MW377.87 g/mol
LogP4.21
Rot. Bonds3

About N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-4-fluorobenzamide

N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-4-fluorobenzamide (PubChem CID 2910752) has the molecular formula C18H17ClFN3OS and a molecular weight of 377.87 g/mol. Its IUPAC name is N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-4-fluorobenzamide
PubChem CID2910752
Molecular FormulaC18H17ClFN3OS
Molecular Weight377.87 g/mol
Exact Mass377.08
IUPAC NameN-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-4-fluorobenzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc(F)cc1
InChIInChI=1S/C18H17ClFN3OS/c19-15-11-14(7-8-16(15)23-9-1-2-10-23)21-18(25)22-17(24)12-3-5-13(20)6-4-12/h3-8,11H,1-2,9-10H2,(H2,21,22,24,25)
InChIKeyMWTSQGKITXMVOO-UHFFFAOYSA-N
XLogP4.21
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide
CID 2281641
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339084
4-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110233
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1009742
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 4593740
4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 2976557
4-tert-butyl-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3991845
3,4-dichloro-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110231
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1333473
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-iodobenzamide
CID 17317554
5-chloro-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1333237
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17317542

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-4-fluorobenzamide?
The IUPAC name of N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-4-fluorobenzamide (CID 2910752) is N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-4-fluorobenzamide.
What is the SMILES notation for N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-4-fluorobenzamide?
The canonical SMILES for N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-4-fluorobenzamide is O=C(NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc(F)cc1.
What is the InChIKey of N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-4-fluorobenzamide?
The InChIKey is MWTSQGKITXMVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3OS/c19-15-11-14(7-8-16(15)23-9-1-2-10-23)21-18(25)22-17(24)12-3-5-13(20)6-4-12/h3-8,11H,1-2,9-10H2,(H2,21,22,24,25).
What are the key properties of N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-4-fluorobenzamide?
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-4-fluorobenzamide has a molecular weight of 377.87 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-4-fluorobenzamide is sourced from PubChem (CID 2910752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).