1-amino-1-[6-[amino(carbamoyl)amino]-3,5-dicyano-4-quinolin-4-yl-4H-thiopyran-2-yl]urea

C18H15N9O2S — CID 174764749

IUPAC1-amino-1-[6-[amino(carbamoyl)amino]-3,5-dicyano-4-quinolin-4-yl-4H-thiopyran-2-yl]urea
SMILESN#CC1=C(N(N)C(N)=O)SC(N(N)C(N)=O)=C(C#N)C1c1ccnc2ccccc12
InChIInChI=1S/C18H15N9O2S/c19-7-11-14(10-5-6-25-13-4-2-1-3-9(10)13)12(8-20)16(27(24)18(22)29)30-15(11)26(23)17(21)28/h1-6,14H,23-24H2,(H2,21,28)(H2,22,29)
InChIKeyMVGYULOGMPKZIE-UHFFFAOYSA-N
MW421.45 g/mol
LogP1.04
Rot. Bonds3

About 1-amino-1-[6-[amino(carbamoyl)amino]-3,5-dicyano-4-quinolin-4-yl-4H-thiopyran-2-yl]urea

1-amino-1-[6-[amino(carbamoyl)amino]-3,5-dicyano-4-quinolin-4-yl-4H-thiopyran-2-yl]urea (PubChem CID 174764749) has the molecular formula C18H15N9O2S and a molecular weight of 421.45 g/mol. Its IUPAC name is 1-amino-1-[6-[amino(carbamoyl)amino]-3,5-dicyano-4-quinolin-4-yl-4H-thiopyran-2-yl]urea.

Molecular Properties

Compound Name1-amino-1-[6-[amino(carbamoyl)amino]-3,5-dicyano-4-quinolin-4-yl-4H-thiopyran-2-yl]urea
PubChem CID174764749
Molecular FormulaC18H15N9O2S
Molecular Weight421.45 g/mol
Exact Mass421.11
IUPAC Name1-amino-1-[6-[amino(carbamoyl)amino]-3,5-dicyano-4-quinolin-4-yl-4H-thiopyran-2-yl]urea
SMILESN#CC1=C(N(N)C(N)=O)SC(N(N)C(N)=O)=C(C#N)C1c1ccnc2ccccc12
InChIInChI=1S/C18H15N9O2S/c19-7-11-14(10-5-6-25-13-4-2-1-3-9(10)13)12(8-20)16(27(24)18(22)29)30-15(11)26(23)17(21)28/h1-6,14H,23-24H2,(H2,21,28)(H2,22,29)
InChIKeyMVGYULOGMPKZIE-UHFFFAOYSA-N
XLogP1.04
TPSA205.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-quinolin-4-yloxirane-2-carboxamide
CID 23186110
(4S)-6-amino-3-methyl-4-quinolin-4-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 948183
quinoline-4-carbonyl cyanide
CID 119091066
ethyl 2-cyano-3-quinolin-4-yloxirane-2-carboxylate
CID 19919187
6-amino-3-methyl-1-phenyl-4-quinolin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 3154849
[5-(2-cyanoethoxycarbonyloxy)-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 70599384
trans-(1R,2R)-N-cyclopropyl-2-quinolin-4-ylcyclopropane-1-carboxamide
CID 166272446
5-methoxycarbonyl-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylic acid
CID 67842681
4-cyclopentylquinoline
CID 57273226
4-quinolin-4-ylazetidin-2-one
CID 55255536
1-quinolin-4-ylbut-3-yn-1-one
CID 105076388
4-[2-(6-methyl-2-oxo-4-quinolin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile
CID 71506815

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[6-[amino(carbamoyl)amino]-3,5-dicyano-4-quinolin-4-yl-4H-thiopyran-2-yl]urea?
The IUPAC name of 1-amino-1-[6-[amino(carbamoyl)amino]-3,5-dicyano-4-quinolin-4-yl-4H-thiopyran-2-yl]urea (CID 174764749) is 1-amino-1-[6-[amino(carbamoyl)amino]-3,5-dicyano-4-quinolin-4-yl-4H-thiopyran-2-yl]urea.
What is the SMILES notation for 1-amino-1-[6-[amino(carbamoyl)amino]-3,5-dicyano-4-quinolin-4-yl-4H-thiopyran-2-yl]urea?
The canonical SMILES for 1-amino-1-[6-[amino(carbamoyl)amino]-3,5-dicyano-4-quinolin-4-yl-4H-thiopyran-2-yl]urea is N#CC1=C(N(N)C(N)=O)SC(N(N)C(N)=O)=C(C#N)C1c1ccnc2ccccc12.
What is the InChIKey of 1-amino-1-[6-[amino(carbamoyl)amino]-3,5-dicyano-4-quinolin-4-yl-4H-thiopyran-2-yl]urea?
The InChIKey is MVGYULOGMPKZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N9O2S/c19-7-11-14(10-5-6-25-13-4-2-1-3-9(10)13)12(8-20)16(27(24)18(22)29)30-15(11)26(23)17(21)28/h1-6,14H,23-24H2,(H2,21,28)(H2,22,29).
What are the key properties of 1-amino-1-[6-[amino(carbamoyl)amino]-3,5-dicyano-4-quinolin-4-yl-4H-thiopyran-2-yl]urea?
1-amino-1-[6-[amino(carbamoyl)amino]-3,5-dicyano-4-quinolin-4-yl-4H-thiopyran-2-yl]urea has a molecular weight of 421.45 g/mol, XLogP of 1.04, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[6-[amino(carbamoyl)amino]-3,5-dicyano-4-quinolin-4-yl-4H-thiopyran-2-yl]urea is sourced from PubChem (CID 174764749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).