azane;[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]thiourea;thiocyanic acid

C17H23ClN6S2 — CID 173238028

IUPACazane;[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]thiourea;thiocyanic acid
SMILESN.N#CS.NC(=S)NC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C16H19ClN4S.CHNS.H3N/c17-10-1-6-13-14(7-8-19-15(13)9-10)20-11-2-4-12(5-3-11)21-16(18)22;2-1-3;/h1,6-9,11-12H,2-5H2,(H,19,20)(H3,18,21,22);3H;1H3
InChIKeyOIIPXXAESITXHC-UHFFFAOYSA-N
MW411.00 g/mol
LogP4.00
Rot. Bonds3

About azane;[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]thiourea;thiocyanic acid

azane;[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]thiourea;thiocyanic acid (PubChem CID 173238028) has the molecular formula C17H23ClN6S2 and a molecular weight of 411.00 g/mol. Its IUPAC name is azane;[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]thiourea;thiocyanic acid.

Molecular Properties

Compound Nameazane;[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]thiourea;thiocyanic acid
PubChem CID173238028
Molecular FormulaC17H23ClN6S2
Molecular Weight411.00 g/mol
Exact Mass410.11
IUPAC Nameazane;[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]thiourea;thiocyanic acid
SMILESN.N#CS.NC(=S)NC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C16H19ClN4S.CHNS.H3N/c17-10-1-6-13-14(7-8-19-15(13)9-10)20-11-2-4-12(5-3-11)21-16(18)22;2-1-3;/h1,6-9,11-12H,2-5H2,(H,19,20)(H3,18,21,22);3H;1H3
InChIKeyOIIPXXAESITXHC-UHFFFAOYSA-N
XLogP4.00
TPSA121.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.00
LogP ≤ 54.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]cyclopentanecarboxamide
CID 22641578
2-chloro-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]pyridine-4-carboxamide
CID 22641834
N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-4-methylbenzamide
CID 10237562
N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3,4-dimethylbenzamide
CID 10287647
N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-1,3-thiazole-2-carboxamide
CID 10045727
4-N-(7-chloroquinolin-4-yl)-1-N-(2-methylpropyl)cyclohexane-1,4-diamine
CID 69198675
N-(azepan-4-yl)-7-chloroquinolin-4-amine
CID 107173682
bis([(7-chloroquinolin-4-yl)amino]thiourea);methanol;hydrate
CID 139062073
N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]quinoxaline-2-carboxamide
CID 22641879
N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-2-hydroxy-5-methylbenzamide
CID 22641827
N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide
CID 10238056
3-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide
CID 10050692

Frequently Asked Questions

What is the IUPAC name of azane;[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]thiourea;thiocyanic acid?
The IUPAC name of azane;[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]thiourea;thiocyanic acid (CID 173238028) is azane;[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]thiourea;thiocyanic acid.
What is the SMILES notation for azane;[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]thiourea;thiocyanic acid?
The canonical SMILES for azane;[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]thiourea;thiocyanic acid is N.N#CS.NC(=S)NC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of azane;[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]thiourea;thiocyanic acid?
The InChIKey is OIIPXXAESITXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4S.CHNS.H3N/c17-10-1-6-13-14(7-8-19-15(13)9-10)20-11-2-4-12(5-3-11)21-16(18)22;2-1-3;/h1,6-9,11-12H,2-5H2,(H,19,20)(H3,18,21,22);3H;1H3.
What are the key properties of azane;[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]thiourea;thiocyanic acid?
azane;[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]thiourea;thiocyanic acid has a molecular weight of 411.00 g/mol, XLogP of 4.00, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]thiourea;thiocyanic acid is sourced from PubChem (CID 173238028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).