cyclohexylmethyl N-[2-[[amino-(2-sulfanylphenyl)methylidene]amino]ethyl]carbamate

C17H25N3O2S — CID 163837568

IUPACcyclohexylmethyl N-[2-[[amino-(2-sulfanylphenyl)methylidene]amino]ethyl]carbamate
SMILESN/C(=N\CCNC(=O)OCC1CCCCC1)c1ccccc1S
InChIInChI=1S/C17H25N3O2S/c18-16(14-8-4-5-9-15(14)23)19-10-11-20-17(21)22-12-13-6-2-1-3-7-13/h4-5,8-9,13,23H,1-3,6-7,10-12H2,(H2,18,19)(H,20,21)
InChIKeyOJDGKBQWWBXEOL-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.99
Rot. Bonds6

About cyclohexylmethyl N-[2-[[amino-(2-sulfanylphenyl)methylidene]amino]ethyl]carbamate

cyclohexylmethyl N-[2-[[amino-(2-sulfanylphenyl)methylidene]amino]ethyl]carbamate (PubChem CID 163837568) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is cyclohexylmethyl N-[2-[[amino-(2-sulfanylphenyl)methylidene]amino]ethyl]carbamate.

Molecular Properties

Compound Namecyclohexylmethyl N-[2-[[amino-(2-sulfanylphenyl)methylidene]amino]ethyl]carbamate
PubChem CID163837568
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Namecyclohexylmethyl N-[2-[[amino-(2-sulfanylphenyl)methylidene]amino]ethyl]carbamate
SMILESN/C(=N\CCNC(=O)OCC1CCCCC1)c1ccccc1S
InChIInChI=1S/C17H25N3O2S/c18-16(14-8-4-5-9-15(14)23)19-10-11-20-17(21)22-12-13-6-2-1-3-7-13/h4-5,8-9,13,23H,1-3,6-7,10-12H2,(H2,18,19)(H,20,21)
InChIKeyOJDGKBQWWBXEOL-UHFFFAOYSA-N
XLogP2.99
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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N-[2-[[amino-(cyclohexylamino)methylidene]amino]ethyl]-2-fluorobenzamide
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cyclohexylmethyl (2S)-2-phenylpropanoate
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cycloheptylmethyl N-methylcarbamate
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CID 141177853

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl N-[2-[[amino-(2-sulfanylphenyl)methylidene]amino]ethyl]carbamate?
The IUPAC name of cyclohexylmethyl N-[2-[[amino-(2-sulfanylphenyl)methylidene]amino]ethyl]carbamate (CID 163837568) is cyclohexylmethyl N-[2-[[amino-(2-sulfanylphenyl)methylidene]amino]ethyl]carbamate.
What is the SMILES notation for cyclohexylmethyl N-[2-[[amino-(2-sulfanylphenyl)methylidene]amino]ethyl]carbamate?
The canonical SMILES for cyclohexylmethyl N-[2-[[amino-(2-sulfanylphenyl)methylidene]amino]ethyl]carbamate is N/C(=N\CCNC(=O)OCC1CCCCC1)c1ccccc1S.
What is the InChIKey of cyclohexylmethyl N-[2-[[amino-(2-sulfanylphenyl)methylidene]amino]ethyl]carbamate?
The InChIKey is OJDGKBQWWBXEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c18-16(14-8-4-5-9-15(14)23)19-10-11-20-17(21)22-12-13-6-2-1-3-7-13/h4-5,8-9,13,23H,1-3,6-7,10-12H2,(H2,18,19)(H,20,21).
What are the key properties of cyclohexylmethyl N-[2-[[amino-(2-sulfanylphenyl)methylidene]amino]ethyl]carbamate?
cyclohexylmethyl N-[2-[[amino-(2-sulfanylphenyl)methylidene]amino]ethyl]carbamate has a molecular weight of 335.47 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl N-[2-[[amino-(2-sulfanylphenyl)methylidene]amino]ethyl]carbamate is sourced from PubChem (CID 163837568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).