1-(4-bromo-3-methylphenyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea

C12H17BrN2OS — CID 8900458

IUPAC1-(4-bromo-3-methylphenyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C12H17BrN2OS/c1-8-6-10(4-5-11(8)13)15-12(17)14-9(2)7-16-3/h4-6,9H,7H2,1-3H3,(H2,14,15,17)/t9-/m0/s1
InChIKeyOXKHHUADSUELLD-VIFPVBQESA-N
MW317.25 g/mol
LogP3.08
Rot. Bonds4

About 1-(4-bromo-3-methylphenyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea

1-(4-bromo-3-methylphenyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea (PubChem CID 8900458) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea
PubChem CID8900458
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C12H17BrN2OS/c1-8-6-10(4-5-11(8)13)15-12(17)14-9(2)7-16-3/h4-6,9H,7H2,1-3H3,(H2,14,15,17)/t9-/m0/s1
InChIKeyOXKHHUADSUELLD-VIFPVBQESA-N
XLogP3.08
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea
CID 115576135
1-(5-bromo-2-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea
CID 113224049
1-(4-bromo-3-methylphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100656269
1-(4-bromo-3-chlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 5177265
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3,4-dimethylphenyl)thiourea
CID 100752144
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670113
1-(3,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)thiourea
CID 115570487
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100651983
1-(4-bromo-3-methylphenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215512
1-(4-bromo-3-chlorophenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 100706550
1-(1-methoxypropan-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 115570489
1-(4-bromo-3-methylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 100745811

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea (CID 8900458) is 1-(4-bromo-3-methylphenyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea is COC[C@H](C)NC(=S)Nc1ccc(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The InChIKey is OXKHHUADSUELLD-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17BrN2OS/c1-8-6-10(4-5-11(8)13)15-12(17)14-9(2)7-16-3/h4-6,9H,7H2,1-3H3,(H2,14,15,17)/t9-/m0/s1.
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea?
1-(4-bromo-3-methylphenyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea has a molecular weight of 317.25 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 8900458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).