1-benzyl-3-(2-methylphenyl)-1-propan-2-ylthiourea

C18H22N2S — CID 8616181

IUPAC1-benzyl-3-(2-methylphenyl)-1-propan-2-ylthiourea
SMILESCc1ccccc1NC(=S)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C18H22N2S/c1-14(2)20(13-16-10-5-4-6-11-16)18(21)19-17-12-8-7-9-15(17)3/h4-12,14H,13H2,1-3H3,(H,19,21)
InChIKeyLTTAGTXHFWWKJC-UHFFFAOYSA-N
MW298.46 g/mol
LogP4.60
Rot. Bonds4

About 1-benzyl-3-(2-methylphenyl)-1-propan-2-ylthiourea

1-benzyl-3-(2-methylphenyl)-1-propan-2-ylthiourea (PubChem CID 8616181) has the molecular formula C18H22N2S and a molecular weight of 298.46 g/mol. Its IUPAC name is 1-benzyl-3-(2-methylphenyl)-1-propan-2-ylthiourea.

Molecular Properties

Compound Name1-benzyl-3-(2-methylphenyl)-1-propan-2-ylthiourea
PubChem CID8616181
Molecular FormulaC18H22N2S
Molecular Weight298.46 g/mol
Exact Mass298.15
IUPAC Name1-benzyl-3-(2-methylphenyl)-1-propan-2-ylthiourea
SMILESCc1ccccc1NC(=S)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C18H22N2S/c1-14(2)20(13-16-10-5-4-6-11-16)18(21)19-17-12-8-7-9-15(17)3/h4-12,14H,13H2,1-3H3,(H,19,21)
InChIKeyLTTAGTXHFWWKJC-UHFFFAOYSA-N
XLogP4.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 54.60
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

1,1-dibenzyl-3-(2-methylphenyl)thiourea
CID 8619937
N-benzyl-3-(2-methylanilino)-N-propan-2-ylpropanamide
CID 109031682
1-[(1-ethylindol-3-yl)methyl]-3-(2-methylphenyl)-1-propan-2-ylthiourea
CID 53206865
3-N-benzyl-1-N-(2-methylphenyl)-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 109056154
3-(2-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylthiourea
CID 17275620
1-benzyl-3-(2,3-dimethylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8658715
bis(N-benzyl-N-propan-2-ylcarbamodithioate);cobalt(2+)
CID 172834720
1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8658573
1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1S)-1-cyclopropylethyl]thiourea
CID 8747442
2-[(2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 61194418
N-benzyl-2-methyl-N-propan-2-ylbenzamide
CID 562391
1-benzyl-3-(5-chloro-2-methylphenyl)-1-methylthiourea
CID 127514505

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-methylphenyl)-1-propan-2-ylthiourea?
The IUPAC name of 1-benzyl-3-(2-methylphenyl)-1-propan-2-ylthiourea (CID 8616181) is 1-benzyl-3-(2-methylphenyl)-1-propan-2-ylthiourea.
What is the SMILES notation for 1-benzyl-3-(2-methylphenyl)-1-propan-2-ylthiourea?
The canonical SMILES for 1-benzyl-3-(2-methylphenyl)-1-propan-2-ylthiourea is Cc1ccccc1NC(=S)N(Cc1ccccc1)C(C)C.
What is the InChIKey of 1-benzyl-3-(2-methylphenyl)-1-propan-2-ylthiourea?
The InChIKey is LTTAGTXHFWWKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-14(2)20(13-16-10-5-4-6-11-16)18(21)19-17-12-8-7-9-15(17)3/h4-12,14H,13H2,1-3H3,(H,19,21).
What are the key properties of 1-benzyl-3-(2-methylphenyl)-1-propan-2-ylthiourea?
1-benzyl-3-(2-methylphenyl)-1-propan-2-ylthiourea has a molecular weight of 298.46 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-methylphenyl)-1-propan-2-ylthiourea is sourced from PubChem (CID 8616181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).