3-(4-butylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea

C20H25N3S — CID 3499809

IUPAC3-(4-butylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea
SMILESCCCCc1ccc(NC(=S)N(Cc2cccnc2)C2CC2)cc1
InChIInChI=1S/C20H25N3S/c1-2-3-5-16-7-9-18(10-8-16)22-20(24)23(19-11-12-19)15-17-6-4-13-21-14-17/h4,6-10,13-14,19H,2-3,5,11-12,15H2,1H3,(H,22,24)
InChIKeyHHUQUZGIOFLBIS-UHFFFAOYSA-N
MW339.51 g/mol
LogP4.79
Rot. Bonds7

About 3-(4-butylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea

3-(4-butylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 3499809) has the molecular formula C20H25N3S and a molecular weight of 339.51 g/mol. Its IUPAC name is 3-(4-butylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-butylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea
PubChem CID3499809
Molecular FormulaC20H25N3S
Molecular Weight339.51 g/mol
Exact Mass339.18
IUPAC Name3-(4-butylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea
SMILESCCCCc1ccc(NC(=S)N(Cc2cccnc2)C2CC2)cc1
InChIInChI=1S/C20H25N3S/c1-2-3-5-16-7-9-18(10-8-16)22-20(24)23(19-11-12-19)15-17-6-4-13-21-14-17/h4,6-10,13-14,19H,2-3,5,11-12,15H2,1H3,(H,22,24)
InChIKeyHHUQUZGIOFLBIS-UHFFFAOYSA-N
XLogP4.79
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 54.79
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-cyclopentyl-3-(3,5-dimethylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4605264
1-cyclopentyl-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3390068
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4070113
3-(2-chloro-5-methylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea
CID 17132518
1-(4-butylphenyl)-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 173272882
4-butyl-N-(pyridin-3-ylmethyl)aniline
CID 28675603
1-[(4-chlorophenyl)methyl]-3-(4-heptylphenyl)-1-(pyridin-3-ylmethyl)urea
CID 2726719
N-(4-chlorophenyl)-N'-cyclopropyl-N'-(pyridin-3-ylmethyl)oxamide
CID 75493389
N-(4-butylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 17149102
3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 3626402
1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3258546
1-cyclopropyl-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-(pyridin-3-ylmethyl)urea
CID 126785941

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 3-(4-butylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea (CID 3499809) is 3-(4-butylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-butylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 3-(4-butylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea is CCCCc1ccc(NC(=S)N(Cc2cccnc2)C2CC2)cc1.
What is the InChIKey of 3-(4-butylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is HHUQUZGIOFLBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3S/c1-2-3-5-16-7-9-18(10-8-16)22-20(24)23(19-11-12-19)15-17-6-4-13-21-14-17/h4,6-10,13-14,19H,2-3,5,11-12,15H2,1H3,(H,22,24).
What are the key properties of 3-(4-butylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea?
3-(4-butylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 339.51 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 3499809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).