N-(2-propan-2-yloxyphenyl)benzenecarbothioamide

C16H17NOS — CID 101432732

IUPACN-(2-propan-2-yloxyphenyl)benzenecarbothioamide
SMILESCC(C)Oc1ccccc1NC(=S)c1ccccc1
InChIInChI=1S/C16H17NOS/c1-12(2)18-15-11-7-6-10-14(15)17-16(19)13-8-4-3-5-9-13/h3-12H,1-2H3,(H,17,19)
InChIKeyIZRNJJNPAWPXCD-UHFFFAOYSA-N
MW271.38 g/mol
LogP4.26
Rot. Bonds4

About N-(2-propan-2-yloxyphenyl)benzenecarbothioamide

N-(2-propan-2-yloxyphenyl)benzenecarbothioamide (PubChem CID 101432732) has the molecular formula C16H17NOS and a molecular weight of 271.38 g/mol. Its IUPAC name is N-(2-propan-2-yloxyphenyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-(2-propan-2-yloxyphenyl)benzenecarbothioamide
PubChem CID101432732
Molecular FormulaC16H17NOS
Molecular Weight271.38 g/mol
Exact Mass271.10
IUPAC NameN-(2-propan-2-yloxyphenyl)benzenecarbothioamide
SMILESCC(C)Oc1ccccc1NC(=S)c1ccccc1
InChIInChI=1S/C16H17NOS/c1-12(2)18-15-11-7-6-10-14(15)17-16(19)13-8-4-3-5-9-13/h3-12H,1-2H3,(H,17,19)
InChIKeyIZRNJJNPAWPXCD-UHFFFAOYSA-N
XLogP4.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-(2-propan-2-yloxyphenyl)thiourea
CID 17150868
N,N'-bis(2-propan-2-yloxyphenyl)oxamide
CID 108987298
2,2-diphenyl-N-[(2-propan-2-yloxyphenyl)carbamothioyl]acetamide
CID 17151042
2-phenyl-N-[(2-propan-2-yloxyphenyl)carbamothioyl]acetamide
CID 17151053
methyl 3-[(2-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175730
1-N-phenyl-4-N-(2-propan-2-yloxyphenyl)benzene-1,4-dicarboxamide
CID 109049242
1-amino-3-(2-propan-2-yloxyphenyl)urea
CID 82283845
3-methyl-N-(2-propan-2-yloxyphenyl)benzamide
CID 17150877
3-amino-N-(2-propan-2-yloxyphenyl)benzamide
CID 28722379
N-[(2-propan-2-yloxyphenyl)carbamothioyl]hexanamide
CID 17151100
N-(2,4,5-trimethoxyphenyl)benzenecarbothioamide
CID 86013134
3,5-dichloro-N-(2-propan-2-yloxyphenyl)benzamide
CID 17151016

Frequently Asked Questions

What is the IUPAC name of N-(2-propan-2-yloxyphenyl)benzenecarbothioamide?
The IUPAC name of N-(2-propan-2-yloxyphenyl)benzenecarbothioamide (CID 101432732) is N-(2-propan-2-yloxyphenyl)benzenecarbothioamide.
What is the SMILES notation for N-(2-propan-2-yloxyphenyl)benzenecarbothioamide?
The canonical SMILES for N-(2-propan-2-yloxyphenyl)benzenecarbothioamide is CC(C)Oc1ccccc1NC(=S)c1ccccc1.
What is the InChIKey of N-(2-propan-2-yloxyphenyl)benzenecarbothioamide?
The InChIKey is IZRNJJNPAWPXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c1-12(2)18-15-11-7-6-10-14(15)17-16(19)13-8-4-3-5-9-13/h3-12H,1-2H3,(H,17,19).
What are the key properties of N-(2-propan-2-yloxyphenyl)benzenecarbothioamide?
N-(2-propan-2-yloxyphenyl)benzenecarbothioamide has a molecular weight of 271.38 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-propan-2-yloxyphenyl)benzenecarbothioamide is sourced from PubChem (CID 101432732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).