1-[(4-tert-butylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]ethyl]thiourea

C21H29N3O2S2 — CID 10112815

IUPAC1-[(4-tert-butylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]ethyl]thiourea
SMILESCC(C)(C)c1ccc(CNC(=S)NCCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H29N3O2S2/c1-21(2,3)18-9-5-17(6-10-18)15-23-20(27)22-14-13-16-7-11-19(12-8-16)24-28(4,25)26/h5-12,24H,13-15H2,1-4H3,(H2,22,23,27)
InChIKeyIQZQTXOCSDOETM-UHFFFAOYSA-N
MW419.62 g/mol
LogP3.56
Rot. Bonds7

About 1-[(4-tert-butylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]ethyl]thiourea

1-[(4-tert-butylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]ethyl]thiourea (PubChem CID 10112815) has the molecular formula C21H29N3O2S2 and a molecular weight of 419.62 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]ethyl]thiourea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]ethyl]thiourea
PubChem CID10112815
Molecular FormulaC21H29N3O2S2
Molecular Weight419.62 g/mol
Exact Mass419.17
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]ethyl]thiourea
SMILESCC(C)(C)c1ccc(CNC(=S)NCCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H29N3O2S2/c1-21(2,3)18-9-5-17(6-10-18)15-23-20(27)22-14-13-16-7-11-19(12-8-16)24-28(4,25)26/h5-12,24H,13-15H2,1-4H3,(H2,22,23,27)
InChIKeyIQZQTXOCSDOETM-UHFFFAOYSA-N
XLogP3.56
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.62
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]ethyl]thiourea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]ethyl]thiourea (CID 10112815) is 1-[(4-tert-butylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]ethyl]thiourea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]ethyl]thiourea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]ethyl]thiourea is CC(C)(C)c1ccc(CNC(=S)NCCc2ccc(NS(C)(=O)=O)cc2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]ethyl]thiourea?
The InChIKey is IQZQTXOCSDOETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S2/c1-21(2,3)18-9-5-17(6-10-18)15-23-20(27)22-14-13-16-7-11-19(12-8-16)24-28(4,25)26/h5-12,24H,13-15H2,1-4H3,(H2,22,23,27).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]ethyl]thiourea?
1-[(4-tert-butylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]ethyl]thiourea has a molecular weight of 419.62 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]ethyl]thiourea is sourced from PubChem (CID 10112815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).