methyl N-[(2-methylcyclohexyl)sulfanylcarbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidate

C14H26N4O3S — CID 21441925

IUPACmethyl N-[(2-methylcyclohexyl)sulfanylcarbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidate
SMILES[H]/N=C(\OC)N(C(=O)NSC1CCCCC1C)C(=O)NC(C)C
InChIInChI=1S/C14H26N4O3S/c1-9(2)16-13(19)18(12(15)21-4)14(20)17-22-11-8-6-5-7-10(11)3/h9-11,15H,5-8H2,1-4H3,(H,16,19)(H,17,20)/b15-12-
InChIKeyVRDWEZKZENLTIU-QINSGFPZSA-N
MW330.45 g/mol
LogP2.92
Rot. Bonds3

About methyl N-[(2-methylcyclohexyl)sulfanylcarbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidate

methyl N-[(2-methylcyclohexyl)sulfanylcarbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidate (PubChem CID 21441925) has the molecular formula C14H26N4O3S and a molecular weight of 330.45 g/mol. Its IUPAC name is methyl N-[(2-methylcyclohexyl)sulfanylcarbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidate.

Molecular Properties

Compound Namemethyl N-[(2-methylcyclohexyl)sulfanylcarbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidate
PubChem CID21441925
Molecular FormulaC14H26N4O3S
Molecular Weight330.45 g/mol
Exact Mass330.17
IUPAC Namemethyl N-[(2-methylcyclohexyl)sulfanylcarbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidate
SMILES[H]/N=C(\OC)N(C(=O)NSC1CCCCC1C)C(=O)NC(C)C
InChIInChI=1S/C14H26N4O3S/c1-9(2)16-13(19)18(12(15)21-4)14(20)17-22-11-8-6-5-7-10(11)3/h9-11,15H,5-8H2,1-4H3,(H,16,19)(H,17,20)/b15-12-
InChIKeyVRDWEZKZENLTIU-QINSGFPZSA-N
XLogP2.92
TPSA94.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2-methylcyclohexyl)sulfanylcarbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidate?
The IUPAC name of methyl N-[(2-methylcyclohexyl)sulfanylcarbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidate (CID 21441925) is methyl N-[(2-methylcyclohexyl)sulfanylcarbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidate.
What is the SMILES notation for methyl N-[(2-methylcyclohexyl)sulfanylcarbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidate?
The canonical SMILES for methyl N-[(2-methylcyclohexyl)sulfanylcarbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidate is [H]/N=C(\OC)N(C(=O)NSC1CCCCC1C)C(=O)NC(C)C.
What is the InChIKey of methyl N-[(2-methylcyclohexyl)sulfanylcarbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidate?
The InChIKey is VRDWEZKZENLTIU-QINSGFPZSA-N. The full InChI is InChI=1S/C14H26N4O3S/c1-9(2)16-13(19)18(12(15)21-4)14(20)17-22-11-8-6-5-7-10(11)3/h9-11,15H,5-8H2,1-4H3,(H,16,19)(H,17,20)/b15-12-.
What are the key properties of methyl N-[(2-methylcyclohexyl)sulfanylcarbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidate?
methyl N-[(2-methylcyclohexyl)sulfanylcarbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidate has a molecular weight of 330.45 g/mol, XLogP of 2.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2-methylcyclohexyl)sulfanylcarbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidate is sourced from PubChem (CID 21441925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).