1-[4-(cyanomethyl)phenyl]-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea

C18H26N4S — CID 100739088

IUPAC1-[4-(cyanomethyl)phenyl]-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
SMILESC[C@@H]1CCCN(CCCNC(=S)Nc2ccc(CC#N)cc2)C1
InChIInChI=1S/C18H26N4S/c1-15-4-2-12-22(14-15)13-3-11-20-18(23)21-17-7-5-16(6-8-17)9-10-19/h5-8,15H,2-4,9,11-14H2,1H3,(H2,20,21,23)/t15-/m1/s1
InChIKeyQLGYCFXHDCSUEK-OAHLLOKOSA-N
MW330.50 g/mol
LogP3.16
Rot. Bonds6

About 1-[4-(cyanomethyl)phenyl]-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea

1-[4-(cyanomethyl)phenyl]-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea (PubChem CID 100739088) has the molecular formula C18H26N4S and a molecular weight of 330.50 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)phenyl]-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-[4-(cyanomethyl)phenyl]-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
PubChem CID100739088
Molecular FormulaC18H26N4S
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC Name1-[4-(cyanomethyl)phenyl]-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
SMILESC[C@@H]1CCCN(CCCNC(=S)Nc2ccc(CC#N)cc2)C1
InChIInChI=1S/C18H26N4S/c1-15-4-2-12-22(14-15)13-3-11-20-18(23)21-17-7-5-16(6-8-17)9-10-19/h5-8,15H,2-4,9,11-14H2,1H3,(H2,20,21,23)/t15-/m1/s1
InChIKeyQLGYCFXHDCSUEK-OAHLLOKOSA-N
XLogP3.16
TPSA51.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 53.16
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

1-[4-(cyanomethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea
CID 100630399
N,N-dimethyl-4-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzamide
CID 100739628
1-(4-bromo-3-methylphenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
CID 125048481
1-(3-chloro-4-fluorophenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea
CID 133216819
1-(3-chloro-4-fluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100739204
1-[4-(cyanomethyl)phenyl]-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100686164
1-(3-methoxyphenyl)-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100738954
1-(2,6-difluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100739285
1-[4-(cyanomethyl)phenyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]thiourea
CID 100741079
1-(2,4-dimethylphenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea
CID 133216801
ethyl 2-chloro-5-[3-(3-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 133216839
2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]acetonitrile
CID 82135670

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea?
The IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea (CID 100739088) is 1-[4-(cyanomethyl)phenyl]-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea.
What is the SMILES notation for 1-[4-(cyanomethyl)phenyl]-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea?
The canonical SMILES for 1-[4-(cyanomethyl)phenyl]-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea is C[C@@H]1CCCN(CCCNC(=S)Nc2ccc(CC#N)cc2)C1.
What is the InChIKey of 1-[4-(cyanomethyl)phenyl]-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea?
The InChIKey is QLGYCFXHDCSUEK-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H26N4S/c1-15-4-2-12-22(14-15)13-3-11-20-18(23)21-17-7-5-16(6-8-17)9-10-19/h5-8,15H,2-4,9,11-14H2,1H3,(H2,20,21,23)/t15-/m1/s1.
What are the key properties of 1-[4-(cyanomethyl)phenyl]-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea?
1-[4-(cyanomethyl)phenyl]-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea has a molecular weight of 330.50 g/mol, XLogP of 3.16, 6 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-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea is sourced from PubChem (CID 100739088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).