1-(4-bromophenyl)-3-(6-methylheptan-2-yl)thiourea

C15H23BrN2S — CID 19652386

IUPAC1-(4-bromophenyl)-3-(6-methylheptan-2-yl)thiourea
SMILESCC(C)CCCC(C)NC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C15H23BrN2S/c1-11(2)5-4-6-12(3)17-15(19)18-14-9-7-13(16)8-10-14/h7-12H,4-6H2,1-3H3,(H2,17,18,19)
InChIKeyVPAFLLTXQYHAQE-UHFFFAOYSA-N
MW343.33 g/mol
LogP4.95
Rot. Bonds6

About 1-(4-bromophenyl)-3-(6-methylheptan-2-yl)thiourea

1-(4-bromophenyl)-3-(6-methylheptan-2-yl)thiourea (PubChem CID 19652386) has the molecular formula C15H23BrN2S and a molecular weight of 343.33 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(6-methylheptan-2-yl)thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(6-methylheptan-2-yl)thiourea
PubChem CID19652386
Molecular FormulaC15H23BrN2S
Molecular Weight343.33 g/mol
Exact Mass342.08
IUPAC Name1-(4-bromophenyl)-3-(6-methylheptan-2-yl)thiourea
SMILESCC(C)CCCC(C)NC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C15H23BrN2S/c1-11(2)5-4-6-12(3)17-15(19)18-14-9-7-13(16)8-10-14/h7-12H,4-6H2,1-3H3,(H2,17,18,19)
InChIKeyVPAFLLTXQYHAQE-UHFFFAOYSA-N
XLogP4.95
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 54.95
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-(3,5-dichlorophenyl)-3-(6-methylheptan-2-yl)thiourea
CID 19652400
1-(6-methylheptan-2-yl)-3-(3-nitrophenyl)thiourea
CID 19652393
1-(3,4-dimethylphenyl)-3-[(2R)-5-methylhexan-2-yl]thiourea
CID 7943536
N-(4-bromophenyl)-4-methylpentanamide
CID 28780538
1-(2,4-difluorophenyl)-3-(6-methylheptan-2-yl)thiourea
CID 19652394
1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea
CID 163289921
1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea
CID 8619656
N-[(4-bromophenyl)methyl]-6-methylheptan-2-amine
CID 18807565
5-[(4-bromophenyl)carbamoylamino]hexanoic acid
CID 82846118
4-bromo-N-(6-methylhept-2-en-3-yl)aniline
CID 151695650
N-[4-(butan-2-ylcarbamothioylamino)phenyl]acetamide
CID 43427098
1-butan-2-yl-3-(4-ethylphenyl)thiourea
CID 19652039

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(6-methylheptan-2-yl)thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-(6-methylheptan-2-yl)thiourea (CID 19652386) is 1-(4-bromophenyl)-3-(6-methylheptan-2-yl)thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(6-methylheptan-2-yl)thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-(6-methylheptan-2-yl)thiourea is CC(C)CCCC(C)NC(=S)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(6-methylheptan-2-yl)thiourea?
The InChIKey is VPAFLLTXQYHAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2S/c1-11(2)5-4-6-12(3)17-15(19)18-14-9-7-13(16)8-10-14/h7-12H,4-6H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-(4-bromophenyl)-3-(6-methylheptan-2-yl)thiourea?
1-(4-bromophenyl)-3-(6-methylheptan-2-yl)thiourea has a molecular weight of 343.33 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(6-methylheptan-2-yl)thiourea is sourced from PubChem (CID 19652386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).