1-[(2-bromophenyl)methyl]-3-(2-methylpropyl)thiourea

C12H17BrN2S — CID 115596908

IUPAC1-[(2-bromophenyl)methyl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NCc1ccccc1Br
InChIInChI=1S/C12H17BrN2S/c1-9(2)7-14-12(16)15-8-10-5-3-4-6-11(10)13/h3-6,9H,7-8H2,1-2H3,(H2,14,15,16)
InChIKeyTZXHCLRCQQSTDP-UHFFFAOYSA-N
MW301.25 g/mol
LogP3.07
Rot. Bonds4

About 1-[(2-bromophenyl)methyl]-3-(2-methylpropyl)thiourea

1-[(2-bromophenyl)methyl]-3-(2-methylpropyl)thiourea (PubChem CID 115596908) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-(2-methylpropyl)thiourea
PubChem CID115596908
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name1-[(2-bromophenyl)methyl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NCc1ccccc1Br
InChIInChI=1S/C12H17BrN2S/c1-9(2)7-14-12(16)15-8-10-5-3-4-6-11(10)13/h3-6,9H,7-8H2,1-2H3,(H2,14,15,16)
InChIKeyTZXHCLRCQQSTDP-UHFFFAOYSA-N
XLogP3.07
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 53.07
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-benzhydryl-3-[(2-bromophenyl)methyl]thiourea
CID 3772875
1-[(2-bromophenyl)methyl]-3-cyclopropylthiourea
CID 115596913
1-[(2-bromophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3823326
N-[(2-bromophenyl)methyl]acetamide
CID 2824953
N-[(2-bromophenyl)methyl]-3-methyl-2-sulfanylbutanamide
CID 107024172
2-[(2-bromophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 110912324
N-[(2-bromophenyl)methyl]propan-2-amine
CID 11988160
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)thiourea
CID 19580710
N-[(2-bromophenyl)methyl]-2-chloropropan-1-amine
CID 65023948
1-[2-(2-methoxyphenyl)ethyl]-3-(2-methylpropyl)thiourea
CID 19649703
3-amino-N-[(2-bromophenyl)methyl]butanamide
CID 61402410
N-[(2-bromophenyl)methyl]propan-2-amine chloride
CID 19629100

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-(2-methylpropyl)thiourea (CID 115596908) is 1-[(2-bromophenyl)methyl]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)NCc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-(2-methylpropyl)thiourea?
The InChIKey is TZXHCLRCQQSTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c1-9(2)7-14-12(16)15-8-10-5-3-4-6-11(10)13/h3-6,9H,7-8H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-(2-methylpropyl)thiourea?
1-[(2-bromophenyl)methyl]-3-(2-methylpropyl)thiourea has a molecular weight of 301.25 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 115596908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).