1-ethyl-3-(2-methylpropyl)-1-phenylthiourea

C13H20N2S — CID 115570335

IUPAC1-ethyl-3-(2-methylpropyl)-1-phenylthiourea
SMILESCCN(C(=S)NCC(C)C)c1ccccc1
InChIInChI=1S/C13H20N2S/c1-4-15(12-8-6-5-7-9-12)13(16)14-10-11(2)3/h5-9,11H,4,10H2,1-3H3,(H,14,16)
InChIKeyWRFWKHZOFHWHJR-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.04
Rot. Bonds4

About 1-ethyl-3-(2-methylpropyl)-1-phenylthiourea

1-ethyl-3-(2-methylpropyl)-1-phenylthiourea (PubChem CID 115570335) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylpropyl)-1-phenylthiourea.

Molecular Properties

Compound Name1-ethyl-3-(2-methylpropyl)-1-phenylthiourea
PubChem CID115570335
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name1-ethyl-3-(2-methylpropyl)-1-phenylthiourea
SMILESCCN(C(=S)NCC(C)C)c1ccccc1
InChIInChI=1S/C13H20N2S/c1-4-15(12-8-6-5-7-9-12)13(16)14-10-11(2)3/h5-9,11H,4,10H2,1-3H3,(H,14,16)
InChIKeyWRFWKHZOFHWHJR-UHFFFAOYSA-N
XLogP3.04
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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N-[ethyl(phenyl)carbamothioyl]-3-methylbut-2-enamide
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1-[[4-[ethyl(phenyl)sulfamoyl]benzoyl]amino]-1-methyl-3-(2-methylpropyl)thiourea
CID 26460072
N-ethyl-2-methyl-3-(methylamino)-N-phenylpropanamide
CID 79196237
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CID 4952165
N,N'-diethyl-N,N'-diphenylpropanediamide
CID 14847934
4-[N-(2-methylpropylcarbamoyl)anilino]butanoic acid
CID 61188835
2-[ethyl(phenyl)carbamothioyl]sulfanylethyl N-ethyl-N-phenylcarbamodithioate
CID 102275422
N-ethyl-2-methyl-3-(methylamino)-N-phenylpropanamide;hydrochloride
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1,3-diethyl-1,3-diphenylselenourea
CID 134917239

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylpropyl)-1-phenylthiourea?
The IUPAC name of 1-ethyl-3-(2-methylpropyl)-1-phenylthiourea (CID 115570335) is 1-ethyl-3-(2-methylpropyl)-1-phenylthiourea.
What is the SMILES notation for 1-ethyl-3-(2-methylpropyl)-1-phenylthiourea?
The canonical SMILES for 1-ethyl-3-(2-methylpropyl)-1-phenylthiourea is CCN(C(=S)NCC(C)C)c1ccccc1.
What is the InChIKey of 1-ethyl-3-(2-methylpropyl)-1-phenylthiourea?
The InChIKey is WRFWKHZOFHWHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-4-15(12-8-6-5-7-9-12)13(16)14-10-11(2)3/h5-9,11H,4,10H2,1-3H3,(H,14,16).
What are the key properties of 1-ethyl-3-(2-methylpropyl)-1-phenylthiourea?
1-ethyl-3-(2-methylpropyl)-1-phenylthiourea has a molecular weight of 236.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylpropyl)-1-phenylthiourea is sourced from PubChem (CID 115570335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).