[[2-[[(2R)-butan-2-yl]amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea

C15H20N6OS — CID 958866

IUPAC[[2-[[(2R)-butan-2-yl]amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea
SMILESCC[C@@H](C)Nc1nc2c(C)cccn2c(=O)c1C=NNC(N)=S
InChIInChI=1S/C15H20N6OS/c1-4-10(3)18-12-11(8-17-20-15(16)23)14(22)21-7-5-6-9(2)13(21)19-12/h5-8,10,18H,4H2,1-3H3,(H3,16,20,23)/t10-/m1/s1
InChIKeyIHVNJKRCGNLWHM-SNVBAGLBSA-N
MW332.43 g/mol
LogP1.38
Rot. Bonds5

About [[2-[[(2R)-butan-2-yl]amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea

[[2-[[(2R)-butan-2-yl]amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea (PubChem CID 958866) has the molecular formula C15H20N6OS and a molecular weight of 332.43 g/mol. Its IUPAC name is [[2-[[(2R)-butan-2-yl]amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2-[[(2R)-butan-2-yl]amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea
PubChem CID958866
Molecular FormulaC15H20N6OS
Molecular Weight332.43 g/mol
Exact Mass332.14
IUPAC Name[[2-[[(2R)-butan-2-yl]amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea
SMILESCC[C@@H](C)Nc1nc2c(C)cccn2c(=O)c1C=NNC(N)=S
InChIInChI=1S/C15H20N6OS/c1-4-10(3)18-12-11(8-17-20-15(16)23)14(22)21-7-5-6-9(2)13(21)19-12/h5-8,10,18H,4H2,1-3H3,(H3,16,20,23)/t10-/m1/s1
InChIKeyIHVNJKRCGNLWHM-SNVBAGLBSA-N
XLogP1.38
TPSA96.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[[2-(furan-2-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]urea
CID 4677433
3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(methylamino)pyrido[1,2-a]pyrimidin-4-one
CID 136851982
2-(2-hydroxyethylamino)-3-[(Z)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 136904756
3-(butan-2-yliminomethyl)-2-(3-chloroanilino)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 21237341
3-[[(2S)-butan-2-yl]iminomethyl]-2-(furan-2-ylmethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 2324129
9-methyl-2-[(4-methylphenyl)methylamino]-3-[(4-methylphenyl)methyliminomethyl]pyrido[1,2-a]pyrimidin-4-one
CID 2149733
5-[[2-(1-hydroxybutan-2-ylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5131160
N-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]pyridine-4-carboxamide
CID 2307745
N-[(2R)-butan-2-yl]-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 852286
2-(furan-2-ylmethylamino)-3-(furan-2-ylmethyliminomethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 2853421
[(Z)-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea
CID 6138228
2-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methyliminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 1189624

Frequently Asked Questions

What is the IUPAC name of [[2-[[(2R)-butan-2-yl]amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea?
The IUPAC name of [[2-[[(2R)-butan-2-yl]amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea (CID 958866) is [[2-[[(2R)-butan-2-yl]amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea.
What is the SMILES notation for [[2-[[(2R)-butan-2-yl]amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea?
The canonical SMILES for [[2-[[(2R)-butan-2-yl]amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea is CC[C@@H](C)Nc1nc2c(C)cccn2c(=O)c1C=NNC(N)=S.
What is the InChIKey of [[2-[[(2R)-butan-2-yl]amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea?
The InChIKey is IHVNJKRCGNLWHM-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H20N6OS/c1-4-10(3)18-12-11(8-17-20-15(16)23)14(22)21-7-5-6-9(2)13(21)19-12/h5-8,10,18H,4H2,1-3H3,(H3,16,20,23)/t10-/m1/s1.
What are the key properties of [[2-[[(2R)-butan-2-yl]amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea?
[[2-[[(2R)-butan-2-yl]amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea has a molecular weight of 332.43 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(2R)-butan-2-yl]amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea is sourced from PubChem (CID 958866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).