1,3-bis[4-(phenylsulfanylmethyl)thiophen-3-yl]urea

C23H20N2OS4 — CID 14024703

IUPAC1,3-bis[4-(phenylsulfanylmethyl)thiophen-3-yl]urea
SMILESO=C(Nc1cscc1CSc1ccccc1)Nc1cscc1CSc1ccccc1
InChIInChI=1S/C23H20N2OS4/c26-23(24-21-15-27-11-17(21)13-29-19-7-3-1-4-8-19)25-22-16-28-12-18(22)14-30-20-9-5-2-6-10-20/h1-12,15-16H,13-14H2,(H2,24,25,26)
InChIKeyCCOVOAQBCWNKSX-UHFFFAOYSA-N
MW468.69 g/mol
LogP8.04
Rot. Bonds8

About 1,3-bis[4-(phenylsulfanylmethyl)thiophen-3-yl]urea

1,3-bis[4-(phenylsulfanylmethyl)thiophen-3-yl]urea (PubChem CID 14024703) has the molecular formula C23H20N2OS4 and a molecular weight of 468.69 g/mol. Its IUPAC name is 1,3-bis[4-(phenylsulfanylmethyl)thiophen-3-yl]urea.

Molecular Properties

Compound Name1,3-bis[4-(phenylsulfanylmethyl)thiophen-3-yl]urea
PubChem CID14024703
Molecular FormulaC23H20N2OS4
Molecular Weight468.69 g/mol
Exact Mass468.05
IUPAC Name1,3-bis[4-(phenylsulfanylmethyl)thiophen-3-yl]urea
SMILESO=C(Nc1cscc1CSc1ccccc1)Nc1cscc1CSc1ccccc1
InChIInChI=1S/C23H20N2OS4/c26-23(24-21-15-27-11-17(21)13-29-19-7-3-1-4-8-19)25-22-16-28-12-18(22)14-30-20-9-5-2-6-10-20/h1-12,15-16H,13-14H2,(H2,24,25,26)
InChIKeyCCOVOAQBCWNKSX-UHFFFAOYSA-N
XLogP8.04
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.69
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methoxyphenyl)-3-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]urea
CID 1385139
4-[[4-(pyridin-4-ylsulfanylmethyl)thiophen-3-yl]methylsulfanyl]pyridine
CID 139194632
2-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid
CID 54911360
N'-(2-methylpropanoyl)-3-(phenylsulfanylmethyl)furan-2-carbohydrazide
CID 78830024
1-methyl-3-[4-(phenylsulfanylmethyl)phenyl]urea
CID 134116571
(2S)-2-chloro-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 28732755
5-(phenylsulfanylmethyl)thiophene-3-carboxylic acid
CID 21162540
1,3-bis(4-chlorothiophen-3-yl)urea
CID 50852480
N'-(4-bromobenzoyl)-3-(phenylsulfanylmethyl)furan-2-carbohydrazide
CID 78829710
1-(2-phenylsulfanylphenyl)-3-(1,3-thiazol-2-yl)urea
CID 59732727
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide
CID 78842505
2-(naphthalen-2-ylsulfanylmethyl)benzoic acid
CID 22683037

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(phenylsulfanylmethyl)thiophen-3-yl]urea?
The IUPAC name of 1,3-bis[4-(phenylsulfanylmethyl)thiophen-3-yl]urea (CID 14024703) is 1,3-bis[4-(phenylsulfanylmethyl)thiophen-3-yl]urea.
What is the SMILES notation for 1,3-bis[4-(phenylsulfanylmethyl)thiophen-3-yl]urea?
The canonical SMILES for 1,3-bis[4-(phenylsulfanylmethyl)thiophen-3-yl]urea is O=C(Nc1cscc1CSc1ccccc1)Nc1cscc1CSc1ccccc1.
What is the InChIKey of 1,3-bis[4-(phenylsulfanylmethyl)thiophen-3-yl]urea?
The InChIKey is CCOVOAQBCWNKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2OS4/c26-23(24-21-15-27-11-17(21)13-29-19-7-3-1-4-8-19)25-22-16-28-12-18(22)14-30-20-9-5-2-6-10-20/h1-12,15-16H,13-14H2,(H2,24,25,26).
What are the key properties of 1,3-bis[4-(phenylsulfanylmethyl)thiophen-3-yl]urea?
1,3-bis[4-(phenylsulfanylmethyl)thiophen-3-yl]urea has a molecular weight of 468.69 g/mol, XLogP of 8.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(phenylsulfanylmethyl)thiophen-3-yl]urea is sourced from PubChem (CID 14024703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).