1-cyclopropyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea

C14H20N2S — CID 19675013

IUPAC1-cyclopropyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
SMILESCc1ccc(C(C)NC(=S)NC2CC2)cc1C
InChIInChI=1S/C14H20N2S/c1-9-4-5-12(8-10(9)2)11(3)15-14(17)16-13-6-7-13/h4-5,8,11,13H,6-7H2,1-3H3,(H2,15,16,17)
InChIKeyHGXOAYGILHVXSE-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.99
Rot. Bonds3

About 1-cyclopropyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea

1-cyclopropyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea (PubChem CID 19675013) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 1-cyclopropyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
PubChem CID19675013
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name1-cyclopropyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
SMILESCc1ccc(C(C)NC(=S)NC2CC2)cc1C
InChIInChI=1S/C14H20N2S/c1-9-4-5-12(8-10(9)2)11(3)15-14(17)16-13-6-7-13/h4-5,8,11,13H,6-7H2,1-3H3,(H2,15,16,17)
InChIKeyHGXOAYGILHVXSE-UHFFFAOYSA-N
XLogP2.99
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 19675012
1-cyclopropyl-3-[1-(4-ethylphenyl)ethyl]thiourea
CID 19675096
1-[1-(3,4-dimethylphenyl)ethyl]-3-(2-methylpropyl)thiourea
CID 19675009
1-[1-(3,4-dimethylphenyl)ethyl]-3-phenylthiourea
CID 19674967
N-cyclopropyl-2-[1-(3,4-dimethylphenyl)ethylamino]acetamide
CID 43568283
1-cyclohexyl-3-(1-phenylethyl)thiourea
CID 2788079
1-cyclohexyl-3-[(1S)-1-phenylethyl]thiourea
CID 724020
1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea
CID 100730197
1-(4-cyclopentyloxyphenyl)-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 133216431
1-(1-methylpiperidin-4-yl)-3-[(1S)-1-naphthalen-2-ylethyl]thiourea
CID 97201030
1-benzyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 19675014
1-(2,6-difluorophenyl)-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 133216411

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea?
The IUPAC name of 1-cyclopropyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea (CID 19675013) is 1-cyclopropyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea is Cc1ccc(C(C)NC(=S)NC2CC2)cc1C.
What is the InChIKey of 1-cyclopropyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea?
The InChIKey is HGXOAYGILHVXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-9-4-5-12(8-10(9)2)11(3)15-14(17)16-13-6-7-13/h4-5,8,11,13H,6-7H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-cyclopropyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea?
1-cyclopropyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea has a molecular weight of 248.39 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea is sourced from PubChem (CID 19675013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).