1-(3-methylphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea

C20H26N2S — CID 133154885

IUPAC1-(3-methylphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
SMILESCc1cccc(NC(=S)NC(C)CC(C)(C)c2ccccc2)c1
InChIInChI=1S/C20H26N2S/c1-15-9-8-12-18(13-15)22-19(23)21-16(2)14-20(3,4)17-10-6-5-7-11-17/h5-13,16H,14H2,1-4H3,(H2,21,22,23)
InChIKeyNXMMWWYTDDCJEV-UHFFFAOYSA-N
MW326.51 g/mol
LogP5.04
Rot. Bonds5

About 1-(3-methylphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea

1-(3-methylphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea (PubChem CID 133154885) has the molecular formula C20H26N2S and a molecular weight of 326.51 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
PubChem CID133154885
Molecular FormulaC20H26N2S
Molecular Weight326.51 g/mol
Exact Mass326.18
IUPAC Name1-(3-methylphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
SMILESCc1cccc(NC(=S)NC(C)CC(C)(C)c2ccccc2)c1
InChIInChI=1S/C20H26N2S/c1-15-9-8-12-18(13-15)22-19(23)21-16(2)14-20(3,4)17-10-6-5-7-11-17/h5-13,16H,14H2,1-4H3,(H2,21,22,23)
InChIKeyNXMMWWYTDDCJEV-UHFFFAOYSA-N
XLogP5.04
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.51
LogP ≤ 55.04
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-(3-chlorophenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154893
1-(3-fluorophenyl)-3-[(2S)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100713865
1-(3-fluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100713872
1-(4-methylphenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100713378
1-(3-ethoxyphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154922
methyl 3-[[(2R)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate
CID 100714162
1-[3-(4-tert-butylbenzoyl)phenyl]-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154929
1-(1,3-benzodioxol-5-yl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154903
1-(2,6-difluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100714050
1-[(2S)-4-methyl-4-phenylpentan-2-yl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100714585
1-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934
1-(4-cyclopentyloxyphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154936

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea?
The IUPAC name of 1-(3-methylphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea (CID 133154885) is 1-(3-methylphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea is Cc1cccc(NC(=S)NC(C)CC(C)(C)c2ccccc2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea?
The InChIKey is NXMMWWYTDDCJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2S/c1-15-9-8-12-18(13-15)22-19(23)21-16(2)14-20(3,4)17-10-6-5-7-11-17/h5-13,16H,14H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-(3-methylphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea?
1-(3-methylphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea has a molecular weight of 326.51 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea is sourced from PubChem (CID 133154885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).