1-(3,4-dimethylphenyl)-3-[(2R)-5-methylhexan-2-yl]thiourea

C16H26N2S — CID 7943536

IUPAC1-(3,4-dimethylphenyl)-3-[(2R)-5-methylhexan-2-yl]thiourea
SMILESCc1ccc(NC(=S)N[C@H](C)CCC(C)C)cc1C
InChIInChI=1S/C16H26N2S/c1-11(2)6-8-14(5)17-16(19)18-15-9-7-12(3)13(4)10-15/h7,9-11,14H,6,8H2,1-5H3,(H2,17,18,19)/t14-/m1/s1
InChIKeyPHXQXKPJYRXUOQ-CQSZACIVSA-N
MW278.47 g/mol
LogP4.41
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-3-[(2R)-5-methylhexan-2-yl]thiourea

1-(3,4-dimethylphenyl)-3-[(2R)-5-methylhexan-2-yl]thiourea (PubChem CID 7943536) has the molecular formula C16H26N2S and a molecular weight of 278.47 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[(2R)-5-methylhexan-2-yl]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[(2R)-5-methylhexan-2-yl]thiourea
PubChem CID7943536
Molecular FormulaC16H26N2S
Molecular Weight278.47 g/mol
Exact Mass278.18
IUPAC Name1-(3,4-dimethylphenyl)-3-[(2R)-5-methylhexan-2-yl]thiourea
SMILESCc1ccc(NC(=S)N[C@H](C)CCC(C)C)cc1C
InChIInChI=1S/C16H26N2S/c1-11(2)6-8-14(5)17-16(19)18-15-9-7-12(3)13(4)10-15/h7,9-11,14H,6,8H2,1-5H3,(H2,17,18,19)/t14-/m1/s1
InChIKeyPHXQXKPJYRXUOQ-CQSZACIVSA-N
XLogP4.41
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.47
LogP ≤ 54.41
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-(3,4-dimethylphenyl)-3-[1-(4-methylphenoxy)propan-2-yl]thiourea
CID 133154738
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3,4-dimethylphenyl)thiourea
CID 100752144
1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea
CID 17263472
1-[(1R)-1-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)thiourea
CID 8654384
1-(3,4-dimethylphenyl)-3-[(1R)-1-phenylbutyl]thiourea
CID 9231570
1-(3-chloro-4-methylphenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
CID 100752395
1-(3,4-dimethylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675395
1-(4-bromo-3-methylphenyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 8900458
1-(4-methoxy-3-methylphenyl)-3-(5-methylhexan-2-yl)urea
CID 60546005
1-(3,4-dimethylphenyl)-3-phenylthiourea
CID 837227
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(4-fluorophenyl)thiourea
CID 100752360
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea
CID 100752974

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[(2R)-5-methylhexan-2-yl]thiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[(2R)-5-methylhexan-2-yl]thiourea (CID 7943536) is 1-(3,4-dimethylphenyl)-3-[(2R)-5-methylhexan-2-yl]thiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[(2R)-5-methylhexan-2-yl]thiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[(2R)-5-methylhexan-2-yl]thiourea is Cc1ccc(NC(=S)N[C@H](C)CCC(C)C)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[(2R)-5-methylhexan-2-yl]thiourea?
The InChIKey is PHXQXKPJYRXUOQ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H26N2S/c1-11(2)6-8-14(5)17-16(19)18-15-9-7-12(3)13(4)10-15/h7,9-11,14H,6,8H2,1-5H3,(H2,17,18,19)/t14-/m1/s1.
What are the key properties of 1-(3,4-dimethylphenyl)-3-[(2R)-5-methylhexan-2-yl]thiourea?
1-(3,4-dimethylphenyl)-3-[(2R)-5-methylhexan-2-yl]thiourea has a molecular weight of 278.47 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[(2R)-5-methylhexan-2-yl]thiourea is sourced from PubChem (CID 7943536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).