N-[(3-bromophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide

C18H15BrN4O2S — CID 1242204

IUPACN-[(3-bromophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide
SMILESO=C(NN=Cc1cccc(Br)c1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C18H15BrN4O2S/c19-11-5-3-4-10(8-11)9-20-23-17(25)15-21-16(24)14-12-6-1-2-7-13(12)26-18(14)22-15/h3-5,8-9H,1-2,6-7H2,(H,23,25)(H,21,22,24)
InChIKeyQEAFSPBJYUGTNV-UHFFFAOYSA-N
MW431.32 g/mol
LogP3.39
Rot. Bonds3

About N-[(3-bromophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide

N-[(3-bromophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide (PubChem CID 1242204) has the molecular formula C18H15BrN4O2S and a molecular weight of 431.32 g/mol. Its IUPAC name is N-[(3-bromophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide
PubChem CID1242204
Molecular FormulaC18H15BrN4O2S
Molecular Weight431.32 g/mol
Exact Mass430.01
IUPAC NameN-[(3-bromophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide
SMILESO=C(NN=Cc1cccc(Br)c1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C18H15BrN4O2S/c19-11-5-3-4-10(8-11)9-20-23-17(25)15-21-16(24)14-12-6-1-2-7-13(12)26-18(14)22-15/h3-5,8-9H,1-2,6-7H2,(H,23,25)(H,21,22,24)
InChIKeyQEAFSPBJYUGTNV-UHFFFAOYSA-N
XLogP3.39
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide
CID 3903857
N-[(3-bromophenyl)methylideneamino]-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 54683992
5-(3-bromophenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 1015929
2-[(E)-1-phenylprop-1-en-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 71740925
2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3-fluorophenyl)methylideneamino]acetamide
CID 4501459
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide
CID 59379266
2-[2-(3-bromophenoxy)ethylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3980404
10-[(Z)-2-(4-bromothiophen-2-yl)-1-chloroethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 30228876
12-oxo-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide
CID 59379447
(E)-3-(2,6-difluorophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 7912499
2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6371913
N-[(Z)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522965

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide (CID 1242204) is N-[(3-bromophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide is O=C(NN=Cc1cccc(Br)c1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3.
What is the InChIKey of N-[(3-bromophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is QEAFSPBJYUGTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O2S/c19-11-5-3-4-10(8-11)9-20-23-17(25)15-21-16(24)14-12-6-1-2-7-13(12)26-18(14)22-15/h3-5,8-9H,1-2,6-7H2,(H,23,25)(H,21,22,24).
What are the key properties of N-[(3-bromophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide?
N-[(3-bromophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 431.32 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 1242204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).