1,3-bis[4-phenyl-4-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]thiourea

C37H42N4S7 — CID 91489113

IUPAC1,3-bis[4-phenyl-4-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]thiourea
SMILESCC(CCCNC(=S)NCCCC(C)(c1ccccc1)n1c(S)c2c(cc1=S)SCC2)(c1ccccc1)n1c(S)c2c(cc1=S)SCC2
InChIInChI=1S/C37H42N4S7/c1-36(25-11-5-3-6-12-25,40-31(42)23-29-27(33(40)44)15-21-47-29)17-9-19-38-35(46)39-20-10-18-37(2,26-13-7-4-8-14-26)41-32(43)24-30-28(34(41)45)16-22-48-30/h3-8,11-14,23-24,44-45H,9-10,15-22H2,1-2H3,(H2,38,39,46)
InChIKeyGIZVZQISRPWIKH-UHFFFAOYSA-N
MW767.24 g/mol
LogP9.87
Rot. Bonds12

About 1,3-bis[4-phenyl-4-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]thiourea

1,3-bis[4-phenyl-4-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]thiourea (PubChem CID 91489113) has the molecular formula C37H42N4S7 and a molecular weight of 767.24 g/mol. Its IUPAC name is 1,3-bis[4-phenyl-4-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]thiourea.

Molecular Properties

Compound Name1,3-bis[4-phenyl-4-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]thiourea
PubChem CID91489113
Molecular FormulaC37H42N4S7
Molecular Weight767.24 g/mol
Exact Mass766.15
IUPAC Name1,3-bis[4-phenyl-4-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]thiourea
SMILESCC(CCCNC(=S)NCCCC(C)(c1ccccc1)n1c(S)c2c(cc1=S)SCC2)(c1ccccc1)n1c(S)c2c(cc1=S)SCC2
InChIInChI=1S/C37H42N4S7/c1-36(25-11-5-3-6-12-25,40-31(42)23-29-27(33(40)44)15-21-47-29)17-9-19-38-35(46)39-20-10-18-37(2,26-13-7-4-8-14-26)41-32(43)24-30-28(34(41)45)16-22-48-30/h3-8,11-14,23-24,44-45H,9-10,15-22H2,1-2H3,(H2,38,39,46)
InChIKeyGIZVZQISRPWIKH-UHFFFAOYSA-N
XLogP9.87
TPSA33.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.24
LogP ≤ 59.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-5-[5-[4-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4-phenylpentyl]sulfinyl-2-phenylpentan-2-yl]-2,3-dihydrothieno[3,2-c]pyridin-6-one
CID 91287990
1,3-bis(5-hydroxy-4-methyl-4-phenylpentyl)thiourea
CID 11350862
7-[(7-hydroxy-4-methyl-4-phenylheptyl)carbamothioylamino]-4-methyl-4-phenylheptanoic acid
CID 11431986
1,3-bis[3-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3-phenylbutyl]thiourea
CID 11787242
5-[(5-hydroperoxy-3-methyl-3-phenylpentyl)carbamothioylamino]-3-methyl-3-phenylpentanoic acid
CID 87985484
phenyl 5-[(4,4-dimethyl-5-oxo-5-phenoxypentyl)carbamothioylamino]-2,2-dimethylpentanoate
CID 11271673
1-pentyl-3-tritylthiourea
CID 2828020
4-hydroxy-5-[11-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-2,11-dimethyl-5,8-bis(sulfanylidene)dodecan-2-yl]-2,3-dihydrothieno[3,2-c]pyridin-6-one
CID 90862374
1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea
CID 2171228
1-(3-methylsulfanylpropyl)-3-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]thiourea
CID 51881947
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
1-(3-imidazol-1-ylpropyl)-3-(2-phenylethyl)thiourea
CID 4832222

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-phenyl-4-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]thiourea?
The IUPAC name of 1,3-bis[4-phenyl-4-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]thiourea (CID 91489113) is 1,3-bis[4-phenyl-4-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]thiourea.
What is the SMILES notation for 1,3-bis[4-phenyl-4-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]thiourea?
The canonical SMILES for 1,3-bis[4-phenyl-4-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]thiourea is CC(CCCNC(=S)NCCCC(C)(c1ccccc1)n1c(S)c2c(cc1=S)SCC2)(c1ccccc1)n1c(S)c2c(cc1=S)SCC2.
What is the InChIKey of 1,3-bis[4-phenyl-4-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]thiourea?
The InChIKey is GIZVZQISRPWIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4S7/c1-36(25-11-5-3-6-12-25,40-31(42)23-29-27(33(40)44)15-21-47-29)17-9-19-38-35(46)39-20-10-18-37(2,26-13-7-4-8-14-26)41-32(43)24-30-28(34(41)45)16-22-48-30/h3-8,11-14,23-24,44-45H,9-10,15-22H2,1-2H3,(H2,38,39,46).
What are the key properties of 1,3-bis[4-phenyl-4-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]thiourea?
1,3-bis[4-phenyl-4-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]thiourea has a molecular weight of 767.24 g/mol, XLogP of 9.87, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-phenyl-4-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]thiourea is sourced from PubChem (CID 91489113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).