1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylthiourea

C21H13BrN6O2S — CID 5493620

IUPAC1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylthiourea
SMILESN#Cc1c(NC(=S)Nc2ccccc2)nc2[nH]c(=O)[nH]c(=O)c2c1-c1ccc(Br)cc1
InChIInChI=1S/C21H13BrN6O2S/c22-12-8-6-11(7-9-12)15-14(10-23)17(25-18-16(15)19(29)28-20(30)26-18)27-21(31)24-13-4-2-1-3-5-13/h1-9H,(H4,24,25,26,27,28,29,30,31)
InChIKeyMOTVSESGCYAFHP-UHFFFAOYSA-N
MW493.35 g/mol
LogP3.72
Rot. Bonds3

About 1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylthiourea

1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylthiourea (PubChem CID 5493620) has the molecular formula C21H13BrN6O2S and a molecular weight of 493.35 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylthiourea
PubChem CID5493620
Molecular FormulaC21H13BrN6O2S
Molecular Weight493.35 g/mol
Exact Mass492.00
IUPAC Name1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylthiourea
SMILESN#Cc1c(NC(=S)Nc2ccccc2)nc2[nH]c(=O)[nH]c(=O)c2c1-c1ccc(Br)cc1
InChIInChI=1S/C21H13BrN6O2S/c22-12-8-6-11(7-9-12)15-14(10-23)17(25-18-16(15)19(29)28-20(30)26-18)27-21(31)24-13-4-2-1-3-5-13/h1-9H,(H4,24,25,26,27,28,29,30,31)
InChIKeyMOTVSESGCYAFHP-UHFFFAOYSA-N
XLogP3.72
TPSA126.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-Amino-5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxo-1,3-dihydropyridino[2,3-d]pyr imidine-6-carbonitrile
CID 986880
7-amino-5-(4-bromophenyl)-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 5493614
1-[5-(4-chlorophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenyl-thiourea
CID 5493617
1-[5-(4-chlorophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenyl-urea
CID 5493622
1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenyl-urea
CID 5493623
7-amino-5-(2-bromophenyl)-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 5493646
4-Oxo-7-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-5-carbonitrile
CID 44424380
7-amino-4-oxo-5-(4-piperidin-1-ylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 44583240
6-amino-7-(4-bromophenyl)-5-(4-methylphenyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 145954385
6-Amino-7-(4-bromophenyl)-1-methyl-5-phenylpyrido[2,3-d]pyrimidine-2,4-dione
CID 145958613
6-amino-7-(4-bromophenyl)-5-phenyl-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 145974562
7-(4-bromophenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
CID 178303421

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylthiourea?
The IUPAC name of 1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylthiourea (CID 5493620) is 1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylthiourea?
The canonical SMILES for 1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylthiourea is N#Cc1c(NC(=S)Nc2ccccc2)nc2[nH]c(=O)[nH]c(=O)c2c1-c1ccc(Br)cc1.
What is the InChIKey of 1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylthiourea?
The InChIKey is MOTVSESGCYAFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN6O2S/c22-12-8-6-11(7-9-12)15-14(10-23)17(25-18-16(15)19(29)28-20(30)26-18)27-21(31)24-13-4-2-1-3-5-13/h1-9H,(H4,24,25,26,27,28,29,30,31).
What are the key properties of 1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylthiourea?
1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylthiourea has a molecular weight of 493.35 g/mol, XLogP of 3.72, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylthiourea is sourced from PubChem (CID 5493620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).