N-phenyl-4-propan-2-ylazepane-1-carbothioamide

C16H24N2S — CID 115627654

IUPACN-phenyl-4-propan-2-ylazepane-1-carbothioamide
SMILESCC(C)C1CCCN(C(=S)Nc2ccccc2)CC1
InChIInChI=1S/C16H24N2S/c1-13(2)14-7-6-11-18(12-10-14)16(19)17-15-8-4-3-5-9-15/h3-5,8-9,13-14H,6-7,10-12H2,1-2H3,(H,17,19)
InChIKeyQIVBQYJMPAEVBD-UHFFFAOYSA-N
MW276.45 g/mol
LogP4.14
Rot. Bonds2

About N-phenyl-4-propan-2-ylazepane-1-carbothioamide

N-phenyl-4-propan-2-ylazepane-1-carbothioamide (PubChem CID 115627654) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is N-phenyl-4-propan-2-ylazepane-1-carbothioamide.

Molecular Properties

Compound NameN-phenyl-4-propan-2-ylazepane-1-carbothioamide
PubChem CID115627654
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC NameN-phenyl-4-propan-2-ylazepane-1-carbothioamide
SMILESCC(C)C1CCCN(C(=S)Nc2ccccc2)CC1
InChIInChI=1S/C16H24N2S/c1-13(2)14-7-6-11-18(12-10-14)16(19)17-15-8-4-3-5-9-15/h3-5,8-9,13-14H,6-7,10-12H2,1-2H3,(H,17,19)
InChIKeyQIVBQYJMPAEVBD-UHFFFAOYSA-N
XLogP4.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methyl-N-phenylpiperidine-1-carbothioamide
CID 785499
N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide
CID 45366687
9-methyl-N-phenyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide
CID 115667354
4-(2-methylpropyl)-N-phenylpiperazine-1-carbothioamide
CID 45366684
2-anilino-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 103812443
N-butyl-4-propan-2-ylazepane-1-carbothioamide
CID 115627656
N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
CID 115629749
N-phenylmorpholine-4-carbothioamide
CID 139054920
4-[methyl(propan-2-yl)amino]-N-(4-phenoxyphenyl)piperidine-1-carbothioamide
CID 46371875
(3R)-3-methyl-N-(4-propan-2-ylphenyl)piperidine-1-carbothioamide
CID 2545018
4-benzhydryl-N-phenylpiperazine-1-carbothioamide
CID 1109251
1-(1-cyclopentylethyl)-3-phenylthiourea
CID 113235708

Frequently Asked Questions

What is the IUPAC name of N-phenyl-4-propan-2-ylazepane-1-carbothioamide?
The IUPAC name of N-phenyl-4-propan-2-ylazepane-1-carbothioamide (CID 115627654) is N-phenyl-4-propan-2-ylazepane-1-carbothioamide.
What is the SMILES notation for N-phenyl-4-propan-2-ylazepane-1-carbothioamide?
The canonical SMILES for N-phenyl-4-propan-2-ylazepane-1-carbothioamide is CC(C)C1CCCN(C(=S)Nc2ccccc2)CC1.
What is the InChIKey of N-phenyl-4-propan-2-ylazepane-1-carbothioamide?
The InChIKey is QIVBQYJMPAEVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-13(2)14-7-6-11-18(12-10-14)16(19)17-15-8-4-3-5-9-15/h3-5,8-9,13-14H,6-7,10-12H2,1-2H3,(H,17,19).
What are the key properties of N-phenyl-4-propan-2-ylazepane-1-carbothioamide?
N-phenyl-4-propan-2-ylazepane-1-carbothioamide has a molecular weight of 276.45 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-4-propan-2-ylazepane-1-carbothioamide is sourced from PubChem (CID 115627654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).