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

C19H23ClN2S — CID 133154893

IUPAC1-(3-chlorophenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
SMILESCC(CC(C)(C)c1ccccc1)NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C19H23ClN2S/c1-14(13-19(2,3)15-8-5-4-6-9-15)21-18(23)22-17-11-7-10-16(20)12-17/h4-12,14H,13H2,1-3H3,(H2,21,22,23)
InChIKeyDLEAWSPAXRVCIH-UHFFFAOYSA-N
MW346.93 g/mol
LogP5.38
Rot. Bonds5

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

1-(3-chlorophenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea (PubChem CID 133154893) has the molecular formula C19H23ClN2S and a molecular weight of 346.93 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
PubChem CID133154893
Molecular FormulaC19H23ClN2S
Molecular Weight346.93 g/mol
Exact Mass346.13
IUPAC Name1-(3-chlorophenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
SMILESCC(CC(C)(C)c1ccccc1)NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C19H23ClN2S/c1-14(13-19(2,3)15-8-5-4-6-9-15)21-18(23)22-17-11-7-10-16(20)12-17/h4-12,14H,13H2,1-3H3,(H2,21,22,23)
InChIKeyDLEAWSPAXRVCIH-UHFFFAOYSA-N
XLogP5.38
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.93
LogP ≤ 55.38
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-methylphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154885
1-(3-fluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100713872
1-(3-fluorophenyl)-3-[(2S)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100713865
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-(4-methylphenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100713378
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-(3-chlorophenyl)-3-(1-phenoxypropan-2-yl)thiourea
CID 133217062
1-(2,6-difluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100714050
1-(3-chlorophenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045497
1-(4-cyclopentyloxyphenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100714418

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea (CID 133154893) is 1-(3-chlorophenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea is CC(CC(C)(C)c1ccccc1)NC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea?
The InChIKey is DLEAWSPAXRVCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2S/c1-14(13-19(2,3)15-8-5-4-6-9-15)21-18(23)22-17-11-7-10-16(20)12-17/h4-12,14H,13H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-(3-chlorophenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea?
1-(3-chlorophenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea has a molecular weight of 346.93 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea is sourced from PubChem (CID 133154893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).