bis([(7-chloroquinolin-4-yl)amino]thiourea);methanol;hydrate

C21H24Cl2N8O2S2 — CID 139062073

IUPACbis([(7-chloroquinolin-4-yl)amino]thiourea);methanol;hydrate
SMILESCO.NC(=S)NNc1ccnc2cc(Cl)ccc12.NC(=S)NNc1ccnc2cc(Cl)ccc12.O
InChIInChI=1S/2C10H9ClN4S.CH4O.H2O/c2*11-6-1-2-7-8(14-15-10(12)16)3-4-13-9(7)5-6;1-2;/h2*1-5H,(H,13,14)(H3,12,15,16);2H,1H3;1H2
InChIKeySHTPACBSEJXGOB-UHFFFAOYSA-N
MW555.52 g/mol
LogP2.88
Rot. Bonds4

About bis([(7-chloroquinolin-4-yl)amino]thiourea);methanol;hydrate

bis([(7-chloroquinolin-4-yl)amino]thiourea);methanol;hydrate (PubChem CID 139062073) has the molecular formula C21H24Cl2N8O2S2 and a molecular weight of 555.52 g/mol. Its IUPAC name is bis([(7-chloroquinolin-4-yl)amino]thiourea);methanol;hydrate.

Molecular Properties

Compound Namebis([(7-chloroquinolin-4-yl)amino]thiourea);methanol;hydrate
PubChem CID139062073
Molecular FormulaC21H24Cl2N8O2S2
Molecular Weight555.52 g/mol
Exact Mass554.08
IUPAC Namebis([(7-chloroquinolin-4-yl)amino]thiourea);methanol;hydrate
SMILESCO.NC(=S)NNc1ccnc2cc(Cl)ccc12.NC(=S)NNc1ccnc2cc(Cl)ccc12.O
InChIInChI=1S/2C10H9ClN4S.CH4O.H2O/c2*11-6-1-2-7-8(14-15-10(12)16)3-4-13-9(7)5-6;1-2;/h2*1-5H,(H,13,14)(H3,12,15,16);2H,1H3;1H2
InChIKeySHTPACBSEJXGOB-UHFFFAOYSA-N
XLogP2.88
TPSA177.67 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.52
LogP ≤ 52.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(7-chloroquinolin-4-yl)amino]-3-(4-phenoxyphenyl)thiourea
CID 2436117
azane;[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]thiourea;thiocyanic acid
CID 173238028
7-chloro-N-[(2R)-3-methylbutan-2-yl]quinolin-4-amine
CID 28826141
2-chloro-N-[3-[2-(7-chloroquinolin-4-yl)hydrazinyl]-3-oxopropyl]benzamide
CID 17396990
7-chloro-N-(2,6-dimethylphenyl)quinolin-4-amine
CID 134151417
CID 10409748
CID 10409748
1-N-(7-chloroquinolin-4-yl)-4,4-dimethylpentane-1,2-diamine
CID 107159058
5-[(7-chloroquinolin-4-yl)amino]pentanamide
CID 106238925
3-[(7-chloroquinolin-4-yl)amino]phenol
CID 15654508
(2R)-2-[(7-chloroquinolin-4-yl)amino]butan-1-ol
CID 44590558
(2S)-2-[(7-chloroquinolin-4-yl)amino]butan-1-ol
CID 44590559
1-N,4-N-bis(7-chloroquinolin-4-yl)piperazine-1,4-diamine
CID 591300

Frequently Asked Questions

What is the IUPAC name of bis([(7-chloroquinolin-4-yl)amino]thiourea);methanol;hydrate?
The IUPAC name of bis([(7-chloroquinolin-4-yl)amino]thiourea);methanol;hydrate (CID 139062073) is bis([(7-chloroquinolin-4-yl)amino]thiourea);methanol;hydrate.
What is the SMILES notation for bis([(7-chloroquinolin-4-yl)amino]thiourea);methanol;hydrate?
The canonical SMILES for bis([(7-chloroquinolin-4-yl)amino]thiourea);methanol;hydrate is CO.NC(=S)NNc1ccnc2cc(Cl)ccc12.NC(=S)NNc1ccnc2cc(Cl)ccc12.O.
What is the InChIKey of bis([(7-chloroquinolin-4-yl)amino]thiourea);methanol;hydrate?
The InChIKey is SHTPACBSEJXGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9ClN4S.CH4O.H2O/c2*11-6-1-2-7-8(14-15-10(12)16)3-4-13-9(7)5-6;1-2;/h2*1-5H,(H,13,14)(H3,12,15,16);2H,1H3;1H2.
What are the key properties of bis([(7-chloroquinolin-4-yl)amino]thiourea);methanol;hydrate?
bis([(7-chloroquinolin-4-yl)amino]thiourea);methanol;hydrate has a molecular weight of 555.52 g/mol, XLogP of 2.88, 4 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(7-chloroquinolin-4-yl)amino]thiourea);methanol;hydrate is sourced from PubChem (CID 139062073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).