1-methyl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea

C13H20N2S — CID 19675506

IUPAC1-methyl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
SMILESCNC(=S)NC(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C13H20N2S/c1-9(2)11-5-7-12(8-6-11)10(3)15-13(16)14-4/h5-10H,1-4H3,(H2,14,15,16)
InChIKeyQZWWPCVBYPVFGC-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.96
Rot. Bonds3

About 1-methyl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea

1-methyl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea (PubChem CID 19675506) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-methyl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
PubChem CID19675506
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name1-methyl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
SMILESCNC(=S)NC(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C13H20N2S/c1-9(2)11-5-7-12(8-6-11)10(3)15-13(16)14-4/h5-10H,1-4H3,(H2,14,15,16)
InChIKeyQZWWPCVBYPVFGC-UHFFFAOYSA-N
XLogP2.96
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.96
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-propan-2-yl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675507
1-(1-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675516
1-(2-methylpropyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675508
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methylthiourea
CID 8678768
1-(2-methylphenyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675461
1-benzyl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675515
1,3-bis[(1R)-1-phenylethyl]thiourea
CID 11818469
1-methyl-3-(1-pyridin-3-ylethyl)thiourea
CID 115571961
1-methyl-3-[(4-propan-2-ylphenyl)methyl]thiourea
CID 115591677
1-(2-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 17284156
1-(3,4-dimethoxyphenyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675491
1-(1-phenylethyl)-3-propan-2-ylthiourea
CID 19649780

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea?
The IUPAC name of 1-methyl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea (CID 19675506) is 1-methyl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-methyl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea?
The canonical SMILES for 1-methyl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea is CNC(=S)NC(C)c1ccc(C(C)C)cc1.
What is the InChIKey of 1-methyl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea?
The InChIKey is QZWWPCVBYPVFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-9(2)11-5-7-12(8-6-11)10(3)15-13(16)14-4/h5-10H,1-4H3,(H2,14,15,16).
What are the key properties of 1-methyl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea?
1-methyl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea has a molecular weight of 236.38 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea is sourced from PubChem (CID 19675506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).