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

C12H18N2S — CID 115591677

IUPAC1-methyl-3-[(4-propan-2-ylphenyl)methyl]thiourea
SMILESCNC(=S)NCc1ccc(C(C)C)cc1
InChIInChI=1S/C12H18N2S/c1-9(2)11-6-4-10(5-7-11)8-14-12(15)13-3/h4-7,9H,8H2,1-3H3,(H2,13,14,15)
InChIKeyNLVKHTRZAWBJID-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.40
Rot. Bonds3

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

1-methyl-3-[(4-propan-2-ylphenyl)methyl]thiourea (PubChem CID 115591677) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 1-methyl-3-[(4-propan-2-ylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(4-propan-2-ylphenyl)methyl]thiourea
PubChem CID115591677
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name1-methyl-3-[(4-propan-2-ylphenyl)methyl]thiourea
SMILESCNC(=S)NCc1ccc(C(C)C)cc1
InChIInChI=1S/C12H18N2S/c1-9(2)11-6-4-10(5-7-11)8-14-12(15)13-3/h4-7,9H,8H2,1-3H3,(H2,13,14,15)
InChIKeyNLVKHTRZAWBJID-UHFFFAOYSA-N
XLogP2.40
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.40
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-methyl-3-[[3-[(methylcarbamothioylamino)methyl]-5-propan-2-ylphenyl]methyl]thiourea
CID 101382533
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CID 19675515
1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 972265
1-methyl-3-(pyridin-4-ylmethyl)thiourea
CID 2725230
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N-[(4-propan-2-ylphenyl)methyl]carbamoyl chloride
CID 115194584
1-methyl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675506
N-[(4-methoxyphenyl)methylcarbamothioyl]-4-propan-2-ylbenzamide
CID 17230602
N-[(4-propan-2-ylphenyl)methyl]ethanamine;hydrochloride
CID 17331855
4-[[(4-propan-2-ylphenyl)methylamino]methyl]aniline
CID 115212458
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2-methoxy-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 112685779

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(4-propan-2-ylphenyl)methyl]thiourea?
The IUPAC name of 1-methyl-3-[(4-propan-2-ylphenyl)methyl]thiourea (CID 115591677) is 1-methyl-3-[(4-propan-2-ylphenyl)methyl]thiourea.
What is the SMILES notation for 1-methyl-3-[(4-propan-2-ylphenyl)methyl]thiourea?
The canonical SMILES for 1-methyl-3-[(4-propan-2-ylphenyl)methyl]thiourea is CNC(=S)NCc1ccc(C(C)C)cc1.
What is the InChIKey of 1-methyl-3-[(4-propan-2-ylphenyl)methyl]thiourea?
The InChIKey is NLVKHTRZAWBJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-9(2)11-6-4-10(5-7-11)8-14-12(15)13-3/h4-7,9H,8H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-methyl-3-[(4-propan-2-ylphenyl)methyl]thiourea?
1-methyl-3-[(4-propan-2-ylphenyl)methyl]thiourea has a molecular weight of 222.36 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(4-propan-2-ylphenyl)methyl]thiourea is sourced from PubChem (CID 115591677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).