1-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1-sulfanylurea

C20H27N3O3S2 — CID 91516144

IUPAC1-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1-sulfanylurea
SMILESCC(C)(C)c1ccc(CN(S)C(=O)NCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H27N3O3S2/c1-20(2,3)17-9-5-16(6-10-17)14-23(27)19(24)21-13-15-7-11-18(12-8-15)22-28(4,25)26/h5-12,22,27H,13-14H2,1-4H3,(H,21,24)
InChIKeyFOBGJGUJSANSCW-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.91
Rot. Bonds6

About 1-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1-sulfanylurea

1-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1-sulfanylurea (PubChem CID 91516144) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1-sulfanylurea
PubChem CID91516144
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1-sulfanylurea
SMILESCC(C)(C)c1ccc(CN(S)C(=O)NCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H27N3O3S2/c1-20(2,3)17-9-5-16(6-10-17)14-23(27)19(24)21-13-15-7-11-18(12-8-15)22-28(4,25)26/h5-12,22,27H,13-14H2,1-4H3,(H,21,24)
InChIKeyFOBGJGUJSANSCW-UHFFFAOYSA-N
XLogP3.91
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1-sulfanylurea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1-sulfanylurea (CID 91516144) is 1-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1-sulfanylurea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1-sulfanylurea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1-sulfanylurea is CC(C)(C)c1ccc(CN(S)C(=O)NCc2ccc(NS(C)(=O)=O)cc2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1-sulfanylurea?
The InChIKey is FOBGJGUJSANSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-20(2,3)17-9-5-16(6-10-17)14-23(27)19(24)21-13-15-7-11-18(12-8-15)22-28(4,25)26/h5-12,22,27H,13-14H2,1-4H3,(H,21,24).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1-sulfanylurea?
1-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1-sulfanylurea has a molecular weight of 421.59 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1-sulfanylurea is sourced from PubChem (CID 91516144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).