N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethylbenzamide

C17H16FN3O2S — CID 154190201

IUPACN-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethylbenzamide
SMILESCc1cccc(C)c1C(=O)NC(=S)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16FN3O2S/c1-10-4-3-5-11(2)14(10)16(23)19-17(24)21-20-15(22)12-6-8-13(18)9-7-12/h3-9H,1-2H3,(H,20,22)(H2,19,21,23,24)
InChIKeyIRBIIKASWMYBSZ-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.39
Rot. Bonds2

About N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethylbenzamide

N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethylbenzamide (PubChem CID 154190201) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethylbenzamide.

Molecular Properties

Compound NameN-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethylbenzamide
PubChem CID154190201
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC NameN-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethylbenzamide
SMILESCc1cccc(C)c1C(=O)NC(=S)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16FN3O2S/c1-10-4-3-5-11(2)14(10)16(23)19-17(24)21-20-15(22)12-6-8-13(18)9-7-12/h3-9H,1-2H3,(H,20,22)(H2,19,21,23,24)
InChIKeyIRBIIKASWMYBSZ-UHFFFAOYSA-N
XLogP2.39
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethoxybenzamide
CID 154155168
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-fluorobenzamide
CID 3503580
4-tert-butyl-N-[4-[[(4-fluorobenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide
CID 5088860
4-fluoro-N-(methylcarbamothioyl)benzamide
CID 4948510
4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933343
1-[(4-fluorobenzoyl)amino]-3-propylthiourea
CID 10611037
2,6-dimethoxy-N-[[[3-(trifluoromethyl)benzoyl]amino]carbamothioyl]benzamide
CID 154169462
N-[[(2-methylbenzoyl)amino]carbamothioyl]-4-phenylbenzamide
CID 4659412
N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide
CID 142756981
2-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4980698
4-(dimethylamino)-N-[[[4-(dimethylamino)benzoyl]amino]carbamothioyl]benzamide
CID 24788094
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 3344527

Frequently Asked Questions

What is the IUPAC name of N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethylbenzamide?
The IUPAC name of N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethylbenzamide (CID 154190201) is N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethylbenzamide.
What is the SMILES notation for N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethylbenzamide?
The canonical SMILES for N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethylbenzamide is Cc1cccc(C)c1C(=O)NC(=S)NNC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethylbenzamide?
The InChIKey is IRBIIKASWMYBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-10-4-3-5-11(2)14(10)16(23)19-17(24)21-20-15(22)12-6-8-13(18)9-7-12/h3-9H,1-2H3,(H,20,22)(H2,19,21,23,24).
What are the key properties of N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethylbenzamide?
N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethylbenzamide has a molecular weight of 345.40 g/mol, XLogP of 2.39, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethylbenzamide is sourced from PubChem (CID 154190201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).