4-[(3-fluorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide

C17H18FN3OS — CID 100763801

IUPAC4-[(3-fluorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=S)NCc2cccc(F)c2)cc1
InChIInChI=1S/C17H18FN3OS/c1-21(2)16(22)13-6-8-15(9-7-13)20-17(23)19-11-12-4-3-5-14(18)10-12/h3-10H,11H2,1-2H3,(H2,19,20,23)
InChIKeyLYGOETTWTPGWKL-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.01
Rot. Bonds4

About 4-[(3-fluorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide

4-[(3-fluorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide (PubChem CID 100763801) has the molecular formula C17H18FN3OS and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
PubChem CID100763801
Molecular FormulaC17H18FN3OS
Molecular Weight331.42 g/mol
Exact Mass331.12
IUPAC Name4-[(3-fluorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=S)NCc2cccc(F)c2)cc1
InChIInChI=1S/C17H18FN3OS/c1-21(2)16(22)13-6-8-15(9-7-13)20-17(23)19-11-12-4-3-5-14(18)10-12/h3-10H,11H2,1-2H3,(H2,19,20,23)
InChIKeyLYGOETTWTPGWKL-UHFFFAOYSA-N
XLogP3.01
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.01
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

4-[(4-chlorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100589417
4-[(4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 8684720
4-chloro-3-[(3-fluorophenyl)methylamino]-N,N-dimethylbenzamide
CID 43738724
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-fluorobenzamide
CID 134039269
4-[2-(3-fluorophenyl)ethylcarbamothioylamino]benzamide
CID 18416397
4-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100748271
4-[(4-fluorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 17231504
N,N-dimethyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169580
1-[(3-fluorophenyl)methyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100763759
4-[(3-methoxy-4-propan-2-yloxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100668764
N,N-dimethyl-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide
CID 17231499
4-(ethylamino)-N-[(3-fluorophenyl)methyl]benzamide
CID 62165092

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(3-fluorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide (CID 100763801) is 4-[(3-fluorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(3-fluorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(3-fluorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NC(=S)NCc2cccc(F)c2)cc1.
What is the InChIKey of 4-[(3-fluorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide?
The InChIKey is LYGOETTWTPGWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3OS/c1-21(2)16(22)13-6-8-15(9-7-13)20-17(23)19-11-12-4-3-5-14(18)10-12/h3-10H,11H2,1-2H3,(H2,19,20,23).
What are the key properties of 4-[(3-fluorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide?
4-[(3-fluorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide has a molecular weight of 331.42 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 100763801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).