3-[cyclopropyl(phenyl)methyl]-1-(2-hydroxyethyl)-1-methylthiourea

C14H20N2OS — CID 71403916

IUPAC3-[cyclopropyl(phenyl)methyl]-1-(2-hydroxyethyl)-1-methylthiourea
SMILESCN(CCO)C(=S)NC(c1ccccc1)C1CC1
InChIInChI=1S/C14H20N2OS/c1-16(9-10-17)14(18)15-13(12-7-8-12)11-5-3-2-4-6-11/h2-6,12-13,17H,7-10H2,1H3,(H,15,18)
InChIKeyKEZHGNWILPMFDI-UHFFFAOYSA-N
MW264.39 g/mol
LogP1.94
Rot. Bonds5

About 3-[cyclopropyl(phenyl)methyl]-1-(2-hydroxyethyl)-1-methylthiourea

3-[cyclopropyl(phenyl)methyl]-1-(2-hydroxyethyl)-1-methylthiourea (PubChem CID 71403916) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 3-[cyclopropyl(phenyl)methyl]-1-(2-hydroxyethyl)-1-methylthiourea.

Molecular Properties

Compound Name3-[cyclopropyl(phenyl)methyl]-1-(2-hydroxyethyl)-1-methylthiourea
PubChem CID71403916
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name3-[cyclopropyl(phenyl)methyl]-1-(2-hydroxyethyl)-1-methylthiourea
SMILESCN(CCO)C(=S)NC(c1ccccc1)C1CC1
InChIInChI=1S/C14H20N2OS/c1-16(9-10-17)14(18)15-13(12-7-8-12)11-5-3-2-4-6-11/h2-6,12-13,17H,7-10H2,1H3,(H,15,18)
InChIKeyKEZHGNWILPMFDI-UHFFFAOYSA-N
XLogP1.94
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclopropyl(2-hydroxyethyl)amino]-N-[cyclopropyl(phenyl)methyl]acetamide
CID 110899428
3-[cyclohexyl(phenyl)methyl]-1-cyclopropyl-1-(2-hydroxyethyl)urea
CID 110896590
1-[cyclopropyl(phenyl)methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111454185
1-[cyclopropyl(phenyl)methyl]-3-(1-hydroxypropan-2-yl)urea
CID 110892838
2-[[cyclopropyl(phenyl)methyl]amino]-N-ethyl-N-methylacetamide
CID 113304647
N-[cyclopropyl(phenyl)methyl]-2-methylbenzamide
CID 51295877
1-cyclopropyl-N-[cyclopropyl(phenyl)methyl]-1-phenylmethanamine
CID 61312190
3-amino-N-[cyclopropyl(phenyl)methyl]-2-methylpropanamide
CID 62671204
N-[cyclopropyl(phenyl)methyl]-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 86918867
1-benzyl-3-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-1-methylurea
CID 41200260
1-cyclopropyl-3-[(S)-cyclopropyl-(4-methylphenyl)methyl]-1-(2-hydroxyethyl)urea
CID 96534331
[2-[[(S)-cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] acetate
CID 30313916

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(phenyl)methyl]-1-(2-hydroxyethyl)-1-methylthiourea?
The IUPAC name of 3-[cyclopropyl(phenyl)methyl]-1-(2-hydroxyethyl)-1-methylthiourea (CID 71403916) is 3-[cyclopropyl(phenyl)methyl]-1-(2-hydroxyethyl)-1-methylthiourea.
What is the SMILES notation for 3-[cyclopropyl(phenyl)methyl]-1-(2-hydroxyethyl)-1-methylthiourea?
The canonical SMILES for 3-[cyclopropyl(phenyl)methyl]-1-(2-hydroxyethyl)-1-methylthiourea is CN(CCO)C(=S)NC(c1ccccc1)C1CC1.
What is the InChIKey of 3-[cyclopropyl(phenyl)methyl]-1-(2-hydroxyethyl)-1-methylthiourea?
The InChIKey is KEZHGNWILPMFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-16(9-10-17)14(18)15-13(12-7-8-12)11-5-3-2-4-6-11/h2-6,12-13,17H,7-10H2,1H3,(H,15,18).
What are the key properties of 3-[cyclopropyl(phenyl)methyl]-1-(2-hydroxyethyl)-1-methylthiourea?
3-[cyclopropyl(phenyl)methyl]-1-(2-hydroxyethyl)-1-methylthiourea has a molecular weight of 264.39 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(phenyl)methyl]-1-(2-hydroxyethyl)-1-methylthiourea is sourced from PubChem (CID 71403916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).