1,3-bis[3-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3-phenylbutyl]thiourea

C35H38N4O4S3 — CID 11787242

IUPAC1,3-bis[3-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3-phenylbutyl]thiourea
SMILESCC(CCNC(=S)NCCC(C)(c1ccccc1)N1C(=O)C=C2SCCC2C1=O)(c1ccccc1)N1C(=O)C=C2SCCC2C1=O
InChIInChI=1S/C35H38N4O4S3/c1-34(23-9-5-3-6-10-23,38-29(40)21-27-25(31(38)42)13-19-45-27)15-17-36-33(44)37-18-16-35(2,24-11-7-4-8-12-24)39-30(41)22-28-26(32(39)43)14-20-46-28/h3-12,21-22,25-26H,13-20H2,1-2H3,(H2,36,37,44)
InChIKeyRDRCEQZGHLUMKY-UHFFFAOYSA-N
MW674.91 g/mol
LogP5.07
Rot. Bonds10

About 1,3-bis[3-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3-phenylbutyl]thiourea

1,3-bis[3-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3-phenylbutyl]thiourea (PubChem CID 11787242) has the molecular formula C35H38N4O4S3 and a molecular weight of 674.91 g/mol. Its IUPAC name is 1,3-bis[3-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3-phenylbutyl]thiourea.

Molecular Properties

Compound Name1,3-bis[3-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3-phenylbutyl]thiourea
PubChem CID11787242
Molecular FormulaC35H38N4O4S3
Molecular Weight674.91 g/mol
Exact Mass674.21
IUPAC Name1,3-bis[3-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3-phenylbutyl]thiourea
SMILESCC(CCNC(=S)NCCC(C)(c1ccccc1)N1C(=O)C=C2SCCC2C1=O)(c1ccccc1)N1C(=O)C=C2SCCC2C1=O
InChIInChI=1S/C35H38N4O4S3/c1-34(23-9-5-3-6-10-23,38-29(40)21-27-25(31(38)42)13-19-45-27)15-17-36-33(44)37-18-16-35(2,24-11-7-4-8-12-24)39-30(41)22-28-26(32(39)43)14-20-46-28/h3-12,21-22,25-26H,13-20H2,1-2H3,(H2,36,37,44)
InChIKeyRDRCEQZGHLUMKY-UHFFFAOYSA-N
XLogP5.07
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.91
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,3-bis[3-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3-phenylbutyl]thiourea with MolForge

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Related Compounds

(Z)-N-[6-[5-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-4-methyl-6-sulfanylhex-2-enamide;formaldehyde
CID 143080032
5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylpentyl]sulfanyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
CID 20633447
5-[6-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 22743173
5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylhexyl]sulfinyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
CID 18752525
5-[4-[2-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
CID 21303490
1,3-bis[4-phenyl-4-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]thiourea
CID 91489113
5-[(5-hydroperoxy-3-methyl-3-phenylpentyl)carbamothioylamino]-3-methyl-3-phenylpentanoic acid
CID 87985484
1,3-bis(5-hydroxy-4-methyl-4-phenylpentyl)thiourea
CID 11350862
5-[5-[3-[4-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-4-methylpentyl]sulfanylpropylsulfanyl]-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 20633444
7-[(7-hydroxy-4-methyl-4-phenylheptyl)carbamothioylamino]-4-methyl-4-phenylheptanoic acid
CID 11431986
N-[2-[(2-amino-2-phenylpropanoyl)amino]ethyl]-2,2-dimethylpropanamide
CID 120591033
N-[3-[(2-amino-2-phenylpropanoyl)amino]propyl]cyclobutanecarboxamide
CID 120593686

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3-phenylbutyl]thiourea?
The IUPAC name of 1,3-bis[3-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3-phenylbutyl]thiourea (CID 11787242) is 1,3-bis[3-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3-phenylbutyl]thiourea.
What is the SMILES notation for 1,3-bis[3-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3-phenylbutyl]thiourea?
The canonical SMILES for 1,3-bis[3-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3-phenylbutyl]thiourea is CC(CCNC(=S)NCCC(C)(c1ccccc1)N1C(=O)C=C2SCCC2C1=O)(c1ccccc1)N1C(=O)C=C2SCCC2C1=O.
What is the InChIKey of 1,3-bis[3-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3-phenylbutyl]thiourea?
The InChIKey is RDRCEQZGHLUMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O4S3/c1-34(23-9-5-3-6-10-23,38-29(40)21-27-25(31(38)42)13-19-45-27)15-17-36-33(44)37-18-16-35(2,24-11-7-4-8-12-24)39-30(41)22-28-26(32(39)43)14-20-46-28/h3-12,21-22,25-26H,13-20H2,1-2H3,(H2,36,37,44).
What are the key properties of 1,3-bis[3-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3-phenylbutyl]thiourea?
1,3-bis[3-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3-phenylbutyl]thiourea has a molecular weight of 674.91 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3-phenylbutyl]thiourea is sourced from PubChem (CID 11787242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).