1-(4-bromophenyl)-3-(1-methylcyclohexyl)thiourea

C14H19BrN2S — CID 100765991

IUPAC1-(4-bromophenyl)-3-(1-methylcyclohexyl)thiourea
SMILESCC1(NC(=S)Nc2ccc(Br)cc2)CCCCC1
InChIInChI=1S/C14H19BrN2S/c1-14(9-3-2-4-10-14)17-13(18)16-12-7-5-11(15)6-8-12/h5-8H,2-4,9-10H2,1H3,(H2,16,17,18)
InChIKeyFBDKZMAFHDEQQJ-UHFFFAOYSA-N
MW327.29 g/mol
LogP4.46
Rot. Bonds2

About 1-(4-bromophenyl)-3-(1-methylcyclohexyl)thiourea

1-(4-bromophenyl)-3-(1-methylcyclohexyl)thiourea (PubChem CID 100765991) has the molecular formula C14H19BrN2S and a molecular weight of 327.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(1-methylcyclohexyl)thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(1-methylcyclohexyl)thiourea
PubChem CID100765991
Molecular FormulaC14H19BrN2S
Molecular Weight327.29 g/mol
Exact Mass326.05
IUPAC Name1-(4-bromophenyl)-3-(1-methylcyclohexyl)thiourea
SMILESCC1(NC(=S)Nc2ccc(Br)cc2)CCCCC1
InChIInChI=1S/C14H19BrN2S/c1-14(9-3-2-4-10-14)17-13(18)16-12-7-5-11(15)6-8-12/h5-8H,2-4,9-10H2,1H3,(H2,16,17,18)
InChIKeyFBDKZMAFHDEQQJ-UHFFFAOYSA-N
XLogP4.46
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 54.46
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-(4-bromophenyl)-3-(1-phenylcyclopentyl)thiourea
CID 100765866
1-(4-bromophenyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea
CID 100765878
1-(1-methylcyclohexyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100768320
1-(1-adamantyl)-3-(4-bromophenyl)thiourea
CID 19651523
N-[(4-bromophenyl)carbamoylamino]-N-[(1-methylcyclopentyl)carbamoyl]formamide
CID 138529899
1-(4-hydroxyphenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7106340
1-amino-3-(4-bromophenyl)thiourea
CID 2735617
1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea
CID 18982691
1-(1-methylcyclohexyl)-3-(4-methyl-2-pyridinyl)thiourea
CID 100772366
1-[(4-bromophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190823
1-(4-bromophenyl)-3-propylthiourea
CID 2244101
(1R,4S,6R)-6-bromo-N-(4-bromophenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 11881511

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(1-methylcyclohexyl)thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-(1-methylcyclohexyl)thiourea (CID 100765991) is 1-(4-bromophenyl)-3-(1-methylcyclohexyl)thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(1-methylcyclohexyl)thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-(1-methylcyclohexyl)thiourea is CC1(NC(=S)Nc2ccc(Br)cc2)CCCCC1.
What is the InChIKey of 1-(4-bromophenyl)-3-(1-methylcyclohexyl)thiourea?
The InChIKey is FBDKZMAFHDEQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2S/c1-14(9-3-2-4-10-14)17-13(18)16-12-7-5-11(15)6-8-12/h5-8H,2-4,9-10H2,1H3,(H2,16,17,18).
What are the key properties of 1-(4-bromophenyl)-3-(1-methylcyclohexyl)thiourea?
1-(4-bromophenyl)-3-(1-methylcyclohexyl)thiourea has a molecular weight of 327.29 g/mol, XLogP of 4.46, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(1-methylcyclohexyl)thiourea is sourced from PubChem (CID 100765991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).