methyl N-(methylcarbamoyl)-N-(thiazepane-2-carbonyl)carbamimidate

C10H18N4O3S — CID 21442286

IUPACmethyl N-(methylcarbamoyl)-N-(thiazepane-2-carbonyl)carbamimidate
SMILES[H]/N=C(\OC)N(C(=O)NC)C(=O)N1CCCCCS1
InChIInChI=1S/C10H18N4O3S/c1-12-9(15)14(8(11)17-2)10(16)13-6-4-3-5-7-18-13/h11H,3-7H2,1-2H3,(H,12,15)/b11-8-
InChIKeyPXKDEQRRIYOTGD-FLIBITNWSA-N
MW274.35 g/mol
LogP1.46
Rot. Bonds

About methyl N-(methylcarbamoyl)-N-(thiazepane-2-carbonyl)carbamimidate

methyl N-(methylcarbamoyl)-N-(thiazepane-2-carbonyl)carbamimidate (PubChem CID 21442286) has the molecular formula C10H18N4O3S and a molecular weight of 274.35 g/mol. Its IUPAC name is methyl N-(methylcarbamoyl)-N-(thiazepane-2-carbonyl)carbamimidate.

Molecular Properties

Compound Namemethyl N-(methylcarbamoyl)-N-(thiazepane-2-carbonyl)carbamimidate
PubChem CID21442286
Molecular FormulaC10H18N4O3S
Molecular Weight274.35 g/mol
Exact Mass274.11
IUPAC Namemethyl N-(methylcarbamoyl)-N-(thiazepane-2-carbonyl)carbamimidate
SMILES[H]/N=C(\OC)N(C(=O)NC)C(=O)N1CCCCCS1
InChIInChI=1S/C10H18N4O3S/c1-12-9(15)14(8(11)17-2)10(16)13-6-4-3-5-7-18-13/h11H,3-7H2,1-2H3,(H,12,15)/b11-8-
InChIKeyPXKDEQRRIYOTGD-FLIBITNWSA-N
XLogP1.46
TPSA85.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.46
H-Bond Donors ≤ 52
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-(methylcarbamoyl)-N-(thiazepane-2-carbonyl)carbamimidate?
The IUPAC name of methyl N-(methylcarbamoyl)-N-(thiazepane-2-carbonyl)carbamimidate (CID 21442286) is methyl N-(methylcarbamoyl)-N-(thiazepane-2-carbonyl)carbamimidate.
What is the SMILES notation for methyl N-(methylcarbamoyl)-N-(thiazepane-2-carbonyl)carbamimidate?
The canonical SMILES for methyl N-(methylcarbamoyl)-N-(thiazepane-2-carbonyl)carbamimidate is [H]/N=C(\OC)N(C(=O)NC)C(=O)N1CCCCCS1.
What is the InChIKey of methyl N-(methylcarbamoyl)-N-(thiazepane-2-carbonyl)carbamimidate?
The InChIKey is PXKDEQRRIYOTGD-FLIBITNWSA-N. The full InChI is InChI=1S/C10H18N4O3S/c1-12-9(15)14(8(11)17-2)10(16)13-6-4-3-5-7-18-13/h11H,3-7H2,1-2H3,(H,12,15)/b11-8-.
What are the key properties of methyl N-(methylcarbamoyl)-N-(thiazepane-2-carbonyl)carbamimidate?
methyl N-(methylcarbamoyl)-N-(thiazepane-2-carbonyl)carbamimidate has a molecular weight of 274.35 g/mol, XLogP of 1.46, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(methylcarbamoyl)-N-(thiazepane-2-carbonyl)carbamimidate is sourced from PubChem (CID 21442286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).