[4-bromo-2-[(N,N'-dicyclohexylcarbamimidoyl)sulfanylmethyl]phenyl]methyl N,N'-dicyclohexylcarbamimidothioate

C34H53BrN4S2 — CID 138574533

IUPAC[4-bromo-2-[(N,N'-dicyclohexylcarbamimidoyl)sulfanylmethyl]phenyl]methyl N,N'-dicyclohexylcarbamimidothioate
SMILESBrc1ccc(CS/C(=N/C2CCCCC2)NC2CCCCC2)c(CS/C(=N\C2CCCCC2)NC2CCCCC2)c1
InChIInChI=1S/C34H53BrN4S2/c35-28-22-21-26(24-40-33(36-29-13-5-1-6-14-29)37-30-15-7-2-8-16-30)27(23-28)25-41-34(38-31-17-9-3-10-18-31)39-32-19-11-4-12-20-32/h21-23,29-32H,1-20,24-25H2,(H,36,37)(H,38,39)
InChIKeySGBMHHPYEJIQKF-UHFFFAOYSA-N
MW661.86 g/mol
LogP10.14
Rot. Bonds8

About [4-bromo-2-[(N,N'-dicyclohexylcarbamimidoyl)sulfanylmethyl]phenyl]methyl N,N'-dicyclohexylcarbamimidothioate

[4-bromo-2-[(N,N'-dicyclohexylcarbamimidoyl)sulfanylmethyl]phenyl]methyl N,N'-dicyclohexylcarbamimidothioate (PubChem CID 138574533) has the molecular formula C34H53BrN4S2 and a molecular weight of 661.86 g/mol. Its IUPAC name is [4-bromo-2-[(N,N'-dicyclohexylcarbamimidoyl)sulfanylmethyl]phenyl]methyl N,N'-dicyclohexylcarbamimidothioate.

Molecular Properties

Compound Name[4-bromo-2-[(N,N'-dicyclohexylcarbamimidoyl)sulfanylmethyl]phenyl]methyl N,N'-dicyclohexylcarbamimidothioate
PubChem CID138574533
Molecular FormulaC34H53BrN4S2
Molecular Weight661.86 g/mol
Exact Mass660.29
IUPAC Name[4-bromo-2-[(N,N'-dicyclohexylcarbamimidoyl)sulfanylmethyl]phenyl]methyl N,N'-dicyclohexylcarbamimidothioate
SMILESBrc1ccc(CS/C(=N/C2CCCCC2)NC2CCCCC2)c(CS/C(=N\C2CCCCC2)NC2CCCCC2)c1
InChIInChI=1S/C34H53BrN4S2/c35-28-22-21-26(24-40-33(36-29-13-5-1-6-14-29)37-30-15-7-2-8-16-30)27(23-28)25-41-34(38-31-17-9-3-10-18-31)39-32-19-11-4-12-20-32/h21-23,29-32H,1-20,24-25H2,(H,36,37)(H,38,39)
InChIKeySGBMHHPYEJIQKF-UHFFFAOYSA-N
XLogP10.14
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.86
LogP ≤ 510.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(N,N'-dicyclohexylcarbamimidoyl)sulfanylmethyl]phenyl]methyl N,N'-dicyclohexylcarbamimidothioate?
The IUPAC name of [4-bromo-2-[(N,N'-dicyclohexylcarbamimidoyl)sulfanylmethyl]phenyl]methyl N,N'-dicyclohexylcarbamimidothioate (CID 138574533) is [4-bromo-2-[(N,N'-dicyclohexylcarbamimidoyl)sulfanylmethyl]phenyl]methyl N,N'-dicyclohexylcarbamimidothioate.
What is the SMILES notation for [4-bromo-2-[(N,N'-dicyclohexylcarbamimidoyl)sulfanylmethyl]phenyl]methyl N,N'-dicyclohexylcarbamimidothioate?
The canonical SMILES for [4-bromo-2-[(N,N'-dicyclohexylcarbamimidoyl)sulfanylmethyl]phenyl]methyl N,N'-dicyclohexylcarbamimidothioate is Brc1ccc(CS/C(=N/C2CCCCC2)NC2CCCCC2)c(CS/C(=N\C2CCCCC2)NC2CCCCC2)c1.
What is the InChIKey of [4-bromo-2-[(N,N'-dicyclohexylcarbamimidoyl)sulfanylmethyl]phenyl]methyl N,N'-dicyclohexylcarbamimidothioate?
The InChIKey is SGBMHHPYEJIQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53BrN4S2/c35-28-22-21-26(24-40-33(36-29-13-5-1-6-14-29)37-30-15-7-2-8-16-30)27(23-28)25-41-34(38-31-17-9-3-10-18-31)39-32-19-11-4-12-20-32/h21-23,29-32H,1-20,24-25H2,(H,36,37)(H,38,39).
What are the key properties of [4-bromo-2-[(N,N'-dicyclohexylcarbamimidoyl)sulfanylmethyl]phenyl]methyl N,N'-dicyclohexylcarbamimidothioate?
[4-bromo-2-[(N,N'-dicyclohexylcarbamimidoyl)sulfanylmethyl]phenyl]methyl N,N'-dicyclohexylcarbamimidothioate has a molecular weight of 661.86 g/mol, XLogP of 10.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(N,N'-dicyclohexylcarbamimidoyl)sulfanylmethyl]phenyl]methyl N,N'-dicyclohexylcarbamimidothioate is sourced from PubChem (CID 138574533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).