phenyl N-[3-tert-butyl-5-(cyclopropylsulfanylamino)phenyl]carbamate

C20H24N2O2S — CID 129311857

IUPACphenyl N-[3-tert-butyl-5-(cyclopropylsulfanylamino)phenyl]carbamate
SMILESCC(C)(C)c1cc(NSC2CC2)cc(NC(=O)Oc2ccccc2)c1
InChIInChI=1S/C20H24N2O2S/c1-20(2,3)14-11-15(13-16(12-14)22-25-18-9-10-18)21-19(23)24-17-7-5-4-6-8-17/h4-8,11-13,18,22H,9-10H2,1-3H3,(H,21,23)
InChIKeyWQXPXNTUNFDPFB-UHFFFAOYSA-N
MW356.49 g/mol
LogP5.82
Rot. Bonds5

About phenyl N-[3-tert-butyl-5-(cyclopropylsulfanylamino)phenyl]carbamate

phenyl N-[3-tert-butyl-5-(cyclopropylsulfanylamino)phenyl]carbamate (PubChem CID 129311857) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is phenyl N-[3-tert-butyl-5-(cyclopropylsulfanylamino)phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[3-tert-butyl-5-(cyclopropylsulfanylamino)phenyl]carbamate
PubChem CID129311857
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Namephenyl N-[3-tert-butyl-5-(cyclopropylsulfanylamino)phenyl]carbamate
SMILESCC(C)(C)c1cc(NSC2CC2)cc(NC(=O)Oc2ccccc2)c1
InChIInChI=1S/C20H24N2O2S/c1-20(2,3)14-11-15(13-16(12-14)22-25-18-9-10-18)21-19(23)24-17-7-5-4-6-8-17/h4-8,11-13,18,22H,9-10H2,1-3H3,(H,21,23)
InChIKeyWQXPXNTUNFDPFB-UHFFFAOYSA-N
XLogP5.82
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.49
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[3-tert-butyl-5-(cyclopropylsulfanylamino)phenyl]carbamate?
The IUPAC name of phenyl N-[3-tert-butyl-5-(cyclopropylsulfanylamino)phenyl]carbamate (CID 129311857) is phenyl N-[3-tert-butyl-5-(cyclopropylsulfanylamino)phenyl]carbamate.
What is the SMILES notation for phenyl N-[3-tert-butyl-5-(cyclopropylsulfanylamino)phenyl]carbamate?
The canonical SMILES for phenyl N-[3-tert-butyl-5-(cyclopropylsulfanylamino)phenyl]carbamate is CC(C)(C)c1cc(NSC2CC2)cc(NC(=O)Oc2ccccc2)c1.
What is the InChIKey of phenyl N-[3-tert-butyl-5-(cyclopropylsulfanylamino)phenyl]carbamate?
The InChIKey is WQXPXNTUNFDPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-20(2,3)14-11-15(13-16(12-14)22-25-18-9-10-18)21-19(23)24-17-7-5-4-6-8-17/h4-8,11-13,18,22H,9-10H2,1-3H3,(H,21,23).
What are the key properties of phenyl N-[3-tert-butyl-5-(cyclopropylsulfanylamino)phenyl]carbamate?
phenyl N-[3-tert-butyl-5-(cyclopropylsulfanylamino)phenyl]carbamate has a molecular weight of 356.49 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[3-tert-butyl-5-(cyclopropylsulfanylamino)phenyl]carbamate is sourced from PubChem (CID 129311857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).