1,3-bis[[4-(sulfanylmethyl)phenyl]methyl]urea

C17H20N2OS2 — CID 101073558

IUPAC1,3-bis[[4-(sulfanylmethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(CS)cc1)NCc1ccc(CS)cc1
InChIInChI=1S/C17H20N2OS2/c20-17(18-9-13-1-5-15(11-21)6-2-13)19-10-14-3-7-16(12-22)8-4-14/h1-8,21-22H,9-12H2,(H2,18,19,20)
InChIKeyTVFVDWZZYMBTII-UHFFFAOYSA-N
MW332.49 g/mol
LogP3.55
Rot. Bonds6

About 1,3-bis[[4-(sulfanylmethyl)phenyl]methyl]urea

1,3-bis[[4-(sulfanylmethyl)phenyl]methyl]urea (PubChem CID 101073558) has the molecular formula C17H20N2OS2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 1,3-bis[[4-(sulfanylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1,3-bis[[4-(sulfanylmethyl)phenyl]methyl]urea
PubChem CID101073558
Molecular FormulaC17H20N2OS2
Molecular Weight332.49 g/mol
Exact Mass332.10
IUPAC Name1,3-bis[[4-(sulfanylmethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(CS)cc1)NCc1ccc(CS)cc1
InChIInChI=1S/C17H20N2OS2/c20-17(18-9-13-1-5-15(11-21)6-2-13)19-10-14-3-7-16(12-22)8-4-14/h1-8,21-22H,9-12H2,(H2,18,19,20)
InChIKeyTVFVDWZZYMBTII-UHFFFAOYSA-N
XLogP3.55
TPSA41.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
1-(2-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]urea
CID 110894145
1-[(4-bromophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618834
1-[(4-bromophenyl)methyl]-3-(2-oxopropyl)urea
CID 117235576
1-(2-aminoethyl)-3-[(4-bromophenyl)methyl]urea
CID 117235648
1-[(4-methylphenyl)methyl]-3-(2-oxoethyl)urea
CID 117235569
1-amino-3-[(4-chlorophenyl)methyl]urea
CID 43163863
1-(1-adamantylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108870498
1-[(4-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38949051
1-[(4-ethoxyphenyl)methyl]-3-ethylurea
CID 108884423
N-ethyl-4-[[(4-ethylphenyl)methylcarbamoylamino]methyl]benzamide
CID 119041396
1,3-bis[[4-(pyridin-3-ylcarbamoylamino)phenyl]methyl]urea
CID 135869753

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[4-(sulfanylmethyl)phenyl]methyl]urea?
The IUPAC name of 1,3-bis[[4-(sulfanylmethyl)phenyl]methyl]urea (CID 101073558) is 1,3-bis[[4-(sulfanylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1,3-bis[[4-(sulfanylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1,3-bis[[4-(sulfanylmethyl)phenyl]methyl]urea is O=C(NCc1ccc(CS)cc1)NCc1ccc(CS)cc1.
What is the InChIKey of 1,3-bis[[4-(sulfanylmethyl)phenyl]methyl]urea?
The InChIKey is TVFVDWZZYMBTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS2/c20-17(18-9-13-1-5-15(11-21)6-2-13)19-10-14-3-7-16(12-22)8-4-14/h1-8,21-22H,9-12H2,(H2,18,19,20).
What are the key properties of 1,3-bis[[4-(sulfanylmethyl)phenyl]methyl]urea?
1,3-bis[[4-(sulfanylmethyl)phenyl]methyl]urea has a molecular weight of 332.49 g/mol, XLogP of 3.55, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[4-(sulfanylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 101073558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).