1-[4-(cyanomethyl)phenyl]-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea

C19H28N4S — CID 100686164

IUPAC1-[4-(cyanomethyl)phenyl]-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
SMILESCC[C@H]1CCCCN1CCCNC(=S)Nc1ccc(CC#N)cc1
InChIInChI=1S/C19H28N4S/c1-2-18-6-3-4-14-23(18)15-5-13-21-19(24)22-17-9-7-16(8-10-17)11-12-20/h7-10,18H,2-6,11,13-15H2,1H3,(H2,21,22,24)/t18-/m0/s1
InChIKeyNPBWFHCGKTZUHU-SFHVURJKSA-N
MW344.53 g/mol
LogP3.69
Rot. Bonds7

About 1-[4-(cyanomethyl)phenyl]-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea

1-[4-(cyanomethyl)phenyl]-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea (PubChem CID 100686164) has the molecular formula C19H28N4S and a molecular weight of 344.53 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)phenyl]-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-[4-(cyanomethyl)phenyl]-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
PubChem CID100686164
Molecular FormulaC19H28N4S
Molecular Weight344.53 g/mol
Exact Mass344.20
IUPAC Name1-[4-(cyanomethyl)phenyl]-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
SMILESCC[C@H]1CCCCN1CCCNC(=S)Nc1ccc(CC#N)cc1
InChIInChI=1S/C19H28N4S/c1-2-18-6-3-4-14-23(18)15-5-13-21-19(24)22-17-9-7-16(8-10-17)11-12-20/h7-10,18H,2-6,11,13-15H2,1H3,(H2,21,22,24)/t18-/m0/s1
InChIKeyNPBWFHCGKTZUHU-SFHVURJKSA-N
XLogP3.69
TPSA51.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.53
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Phenylethyl)-N'-phenylthiourea
CID 2760335
Thiourea, N-phenyl-N'-(3-phenylpropyl)-
CID 3549496
1,1-Dimethyl-3-(para-tolyl)-2-thiourea
CID 708394
N-(4-cyanophenyl)-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 718360
5-Ethyl-1-(2-methylphenyl)-1,3,5-triazinane-2-thione
CID 751652
5-Ethyl-1-(3-methylphenyl)-1,3,5-triazinane-2-thione
CID 751654
1-(2,4-Dimethylphenyl)-5-propyl-1,3,5-triazinane-2-thione
CID 751717
5-[2-(Cyclohexen-1-yl)ethyl]-1-(4-methylphenyl)-1,3,5-triazinane-2-thione
CID 929624
N1-(4-methylphenyl)azepane-1-carbothioamide
CID 2731657
1-Methyl-3-(4-methylphenyl)thiourea
CID 679503
1-Cyclopentyl-3-(4-methylphenyl)thiourea
CID 826710
1-Ethyl-3-(4-methylphenyl)thiourea
CID 4413304

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea?
The IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea (CID 100686164) is 1-[4-(cyanomethyl)phenyl]-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea.
What is the SMILES notation for 1-[4-(cyanomethyl)phenyl]-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea?
The canonical SMILES for 1-[4-(cyanomethyl)phenyl]-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea is CC[C@H]1CCCCN1CCCNC(=S)Nc1ccc(CC#N)cc1.
What is the InChIKey of 1-[4-(cyanomethyl)phenyl]-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea?
The InChIKey is NPBWFHCGKTZUHU-SFHVURJKSA-N. The full InChI is InChI=1S/C19H28N4S/c1-2-18-6-3-4-14-23(18)15-5-13-21-19(24)22-17-9-7-16(8-10-17)11-12-20/h7-10,18H,2-6,11,13-15H2,1H3,(H2,21,22,24)/t18-/m0/s1.
What are the key properties of 1-[4-(cyanomethyl)phenyl]-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea?
1-[4-(cyanomethyl)phenyl]-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea has a molecular weight of 344.53 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)phenyl]-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea is sourced from PubChem (CID 100686164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).