(7-chloroquinolin-4-yl) N-(benzyliminomethylamino)carbamodithioate

C18H15ClN4S2 — CID 142915645

IUPAC(7-chloroquinolin-4-yl) N-(benzyliminomethylamino)carbamodithioate
SMILESS=C(NN/C=N/Cc1ccccc1)Sc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C18H15ClN4S2/c19-14-6-7-15-16(10-14)21-9-8-17(15)25-18(24)23-22-12-20-11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H,20,22)(H,23,24)
InChIKeySFUHGYGJOWHFHZ-UHFFFAOYSA-N
MW386.93 g/mol
LogP4.59
Rot. Bonds5

About (7-chloroquinolin-4-yl) N-(benzyliminomethylamino)carbamodithioate

(7-chloroquinolin-4-yl) N-(benzyliminomethylamino)carbamodithioate (PubChem CID 142915645) has the molecular formula C18H15ClN4S2 and a molecular weight of 386.93 g/mol. Its IUPAC name is (7-chloroquinolin-4-yl) N-(benzyliminomethylamino)carbamodithioate.

Molecular Properties

Compound Name(7-chloroquinolin-4-yl) N-(benzyliminomethylamino)carbamodithioate
PubChem CID142915645
Molecular FormulaC18H15ClN4S2
Molecular Weight386.93 g/mol
Exact Mass386.04
IUPAC Name(7-chloroquinolin-4-yl) N-(benzyliminomethylamino)carbamodithioate
SMILESS=C(NN/C=N/Cc1ccccc1)Sc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C18H15ClN4S2/c19-14-6-7-15-16(10-14)21-9-8-17(15)25-18(24)23-22-12-20-11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H,20,22)(H,23,24)
InChIKeySFUHGYGJOWHFHZ-UHFFFAOYSA-N
XLogP4.59
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 54.59
H-Bond Donors ≤ 52
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-chloroquinolin-4-yl) N-(benzyliminomethylamino)carbamodithioate?
The IUPAC name of (7-chloroquinolin-4-yl) N-(benzyliminomethylamino)carbamodithioate (CID 142915645) is (7-chloroquinolin-4-yl) N-(benzyliminomethylamino)carbamodithioate.
What is the SMILES notation for (7-chloroquinolin-4-yl) N-(benzyliminomethylamino)carbamodithioate?
The canonical SMILES for (7-chloroquinolin-4-yl) N-(benzyliminomethylamino)carbamodithioate is S=C(NN/C=N/Cc1ccccc1)Sc1ccnc2cc(Cl)ccc12.
What is the InChIKey of (7-chloroquinolin-4-yl) N-(benzyliminomethylamino)carbamodithioate?
The InChIKey is SFUHGYGJOWHFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4S2/c19-14-6-7-15-16(10-14)21-9-8-17(15)25-18(24)23-22-12-20-11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H,20,22)(H,23,24).
What are the key properties of (7-chloroquinolin-4-yl) N-(benzyliminomethylamino)carbamodithioate?
(7-chloroquinolin-4-yl) N-(benzyliminomethylamino)carbamodithioate has a molecular weight of 386.93 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloroquinolin-4-yl) N-(benzyliminomethylamino)carbamodithioate is sourced from PubChem (CID 142915645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).