4-carbamothioyl-N-[1-[4-(difluoromethoxy)phenyl]propyl]benzamide

C18H18F2N2O2S — CID 154750676

IUPAC4-carbamothioyl-N-[1-[4-(difluoromethoxy)phenyl]propyl]benzamide
SMILESCCC(NC(=O)c1ccc(C(N)=S)cc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H18F2N2O2S/c1-2-15(11-7-9-14(10-8-11)24-18(19)20)22-17(23)13-5-3-12(4-6-13)16(21)25/h3-10,15,18H,2H2,1H3,(H2,21,25)(H,22,23)
InChIKeyZXABQPURZDWCPK-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.80
Rot. Bonds7

About 4-carbamothioyl-N-[1-[4-(difluoromethoxy)phenyl]propyl]benzamide

4-carbamothioyl-N-[1-[4-(difluoromethoxy)phenyl]propyl]benzamide (PubChem CID 154750676) has the molecular formula C18H18F2N2O2S and a molecular weight of 364.42 g/mol. Its IUPAC name is 4-carbamothioyl-N-[1-[4-(difluoromethoxy)phenyl]propyl]benzamide.

Molecular Properties

Compound Name4-carbamothioyl-N-[1-[4-(difluoromethoxy)phenyl]propyl]benzamide
PubChem CID154750676
Molecular FormulaC18H18F2N2O2S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name4-carbamothioyl-N-[1-[4-(difluoromethoxy)phenyl]propyl]benzamide
SMILESCCC(NC(=O)c1ccc(C(N)=S)cc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H18F2N2O2S/c1-2-15(11-7-9-14(10-8-11)24-18(19)20)22-17(23)13-5-3-12(4-6-13)16(21)25/h3-10,15,18H,2H2,1H3,(H2,21,25)(H,22,23)
InChIKeyZXABQPURZDWCPK-UHFFFAOYSA-N
XLogP3.80
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 43904504
N-[(1S)-1-phenylpropyl]-4-propan-2-yloxybenzamide
CID 28632520
4-[4-[1-[2-(difluoromethoxy)phenyl]propylcarbamoyl]phenoxy]benzamide
CID 56545716
N-[1-(3,4-dimethoxyphenyl)propyl]-4-methoxybenzamide
CID 132651370
1-[4-(difluoromethoxy)phenyl]-N-methylpropan-1-amine
CID 43280106
1-N,4-N-bis(1-phenylpropyl)benzene-1,4-dicarboxamide
CID 43912072
4-fluoro-N-[(1S)-1-phenylpropyl]benzamide
CID 781115
4-(difluoromethoxy)-N-hex-5-yn-3-ylbenzamide
CID 113241242
(3R)-3-[[4-(difluoromethoxy)benzoyl]amino]butanoic acid
CID 9454173
N-[(1R)-1-(4-bromophenyl)ethyl]-4-(difluoromethoxy)benzamide
CID 7948910
3-[(4-fluorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 3934367
methyl (2S)-2-(4-bromophenyl)-2-[[4-(difluoromethoxy)benzoyl]amino]acetate
CID 95154759

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-[1-[4-(difluoromethoxy)phenyl]propyl]benzamide?
The IUPAC name of 4-carbamothioyl-N-[1-[4-(difluoromethoxy)phenyl]propyl]benzamide (CID 154750676) is 4-carbamothioyl-N-[1-[4-(difluoromethoxy)phenyl]propyl]benzamide.
What is the SMILES notation for 4-carbamothioyl-N-[1-[4-(difluoromethoxy)phenyl]propyl]benzamide?
The canonical SMILES for 4-carbamothioyl-N-[1-[4-(difluoromethoxy)phenyl]propyl]benzamide is CCC(NC(=O)c1ccc(C(N)=S)cc1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-carbamothioyl-N-[1-[4-(difluoromethoxy)phenyl]propyl]benzamide?
The InChIKey is ZXABQPURZDWCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O2S/c1-2-15(11-7-9-14(10-8-11)24-18(19)20)22-17(23)13-5-3-12(4-6-13)16(21)25/h3-10,15,18H,2H2,1H3,(H2,21,25)(H,22,23).
What are the key properties of 4-carbamothioyl-N-[1-[4-(difluoromethoxy)phenyl]propyl]benzamide?
4-carbamothioyl-N-[1-[4-(difluoromethoxy)phenyl]propyl]benzamide has a molecular weight of 364.42 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-[1-[4-(difluoromethoxy)phenyl]propyl]benzamide is sourced from PubChem (CID 154750676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).