(5R)-1-(4-chlorophenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C17H16ClN5O2S — CID 7368132

IUPAC(5R)-1-(4-chlorophenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1/C=N/CCCn1ccnc1
InChIInChI=1S/C17H16ClN5O2S/c18-12-2-4-13(5-3-12)23-16(25)14(15(24)21-17(23)26)10-19-6-1-8-22-9-7-20-11-22/h2-5,7,9-11,14H,1,6,8H2,(H,21,24,26)/b19-10+/t14-/m1/s1
InChIKeyURZFKOCBSWHUFV-LEBHLANCSA-N
MW389.87 g/mol
LogP2.06
Rot. Bonds6

About (5R)-1-(4-chlorophenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5R)-1-(4-chlorophenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7368132) has the molecular formula C17H16ClN5O2S and a molecular weight of 389.87 g/mol. Its IUPAC name is (5R)-1-(4-chlorophenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5R)-1-(4-chlorophenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7368132
Molecular FormulaC17H16ClN5O2S
Molecular Weight389.87 g/mol
Exact Mass389.07
IUPAC Name(5R)-1-(4-chlorophenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1/C=N/CCCn1ccnc1
InChIInChI=1S/C17H16ClN5O2S/c18-12-2-4-13(5-3-12)23-16(25)14(15(24)21-17(23)26)10-19-6-1-8-22-9-7-20-11-22/h2-5,7,9-11,14H,1,6,8H2,(H,21,24,26)/b19-10+/t14-/m1/s1
InChIKeyURZFKOCBSWHUFV-LEBHLANCSA-N
XLogP2.06
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.87
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-(4-chlorophenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5R)-1-(4-chlorophenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7368132) is (5R)-1-(4-chlorophenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5R)-1-(4-chlorophenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5R)-1-(4-chlorophenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1/C=N/CCCn1ccnc1.
What is the InChIKey of (5R)-1-(4-chlorophenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is URZFKOCBSWHUFV-LEBHLANCSA-N. The full InChI is InChI=1S/C17H16ClN5O2S/c18-12-2-4-13(5-3-12)23-16(25)14(15(24)21-17(23)26)10-19-6-1-8-22-9-7-20-11-22/h2-5,7,9-11,14H,1,6,8H2,(H,21,24,26)/b19-10+/t14-/m1/s1.
What are the key properties of (5R)-1-(4-chlorophenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5R)-1-(4-chlorophenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 389.87 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-(4-chlorophenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7368132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).