(N,N'-dicyclohexylcarbamimidoyl)peroxycarbamothioic S-acid

C14H25N3O3S — CID 87475251

IUPAC(N,N'-dicyclohexylcarbamimidoyl)peroxycarbamothioic S-acid
SMILESO=C(S)NOO/C(=N\C1CCCCC1)NC1CCCCC1
InChIInChI=1S/C14H25N3O3S/c18-14(21)17-20-19-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h11-12H,1-10H2,(H,15,16)(H2,17,18,21)
InChIKeyYMOLFCWOTALCNT-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.10
Rot. Bonds4

About (N,N'-dicyclohexylcarbamimidoyl)peroxycarbamothioic S-acid

(N,N'-dicyclohexylcarbamimidoyl)peroxycarbamothioic S-acid (PubChem CID 87475251) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is (N,N'-dicyclohexylcarbamimidoyl)peroxycarbamothioic S-acid.

Molecular Properties

Compound Name(N,N'-dicyclohexylcarbamimidoyl)peroxycarbamothioic S-acid
PubChem CID87475251
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Name(N,N'-dicyclohexylcarbamimidoyl)peroxycarbamothioic S-acid
SMILESO=C(S)NOO/C(=N\C1CCCCC1)NC1CCCCC1
InChIInChI=1S/C14H25N3O3S/c18-14(21)17-20-19-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h11-12H,1-10H2,(H,15,16)(H2,17,18,21)
InChIKeyYMOLFCWOTALCNT-UHFFFAOYSA-N
XLogP3.10
TPSA71.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl N,N'-dicyclohexylcarbamimidate
CID 10945389
aziridin-2-yl N,N'-dicyclohexylcarbamimidate
CID 170575324
4-hydroxybutyl N,N'-dicyclohexylcarbamimidate
CID 10935348
2-amino-N-cyclohexyl-2-sulfanylacetamide
CID 87171089
(N,N'-dicyclohexylcarbamimidoyl) (E)-octadec-9-enoate
CID 10929055
2-phenylethyl N,N'-dicyclohexylcarbamimidate
CID 11727199
cyclobutylcarbamothioic S-acid
CID 115169770
1-amino-3-cyclobutyl-2-cyclohexylguanidine
CID 104882648
benzhydryl N,N'-dicyclohexylcarbamimidate
CID 142630234
(2-chlorophenyl)methyl N,N'-dicyclohexylcarbamimidate
CID 141252605
(benzylideneamino) N,N'-dicyclohexylcarbamimidate
CID 91602803
(N,N'-dicyclohexylcarbamimidoyl) (2E)-2-(acetylhydrazinylidene)-2-phenylacetate
CID 6244861

Frequently Asked Questions

What is the IUPAC name of (N,N'-dicyclohexylcarbamimidoyl)peroxycarbamothioic S-acid?
The IUPAC name of (N,N'-dicyclohexylcarbamimidoyl)peroxycarbamothioic S-acid (CID 87475251) is (N,N'-dicyclohexylcarbamimidoyl)peroxycarbamothioic S-acid.
What is the SMILES notation for (N,N'-dicyclohexylcarbamimidoyl)peroxycarbamothioic S-acid?
The canonical SMILES for (N,N'-dicyclohexylcarbamimidoyl)peroxycarbamothioic S-acid is O=C(S)NOO/C(=N\C1CCCCC1)NC1CCCCC1.
What is the InChIKey of (N,N'-dicyclohexylcarbamimidoyl)peroxycarbamothioic S-acid?
The InChIKey is YMOLFCWOTALCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3S/c18-14(21)17-20-19-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h11-12H,1-10H2,(H,15,16)(H2,17,18,21).
What are the key properties of (N,N'-dicyclohexylcarbamimidoyl)peroxycarbamothioic S-acid?
(N,N'-dicyclohexylcarbamimidoyl)peroxycarbamothioic S-acid has a molecular weight of 315.44 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (N,N'-dicyclohexylcarbamimidoyl)peroxycarbamothioic S-acid is sourced from PubChem (CID 87475251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).