[4-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiocyanatophenyl]carbamic acid

C17H23N3O4S — CID 22572846

IUPAC[4-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiocyanatophenyl]carbamic acid
SMILESCC(C)(C)OC(=O)Nc1cc(C(C)(C)C)c(SC#N)cc1NC(=O)O
InChIInChI=1S/C17H23N3O4S/c1-16(2,3)10-7-11(20-15(23)24-17(4,5)6)12(19-14(21)22)8-13(10)25-9-18/h7-8,19H,1-6H3,(H,20,23)(H,21,22)
InChIKeyJTGGNPCKHUNIQF-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.99
Rot. Bonds3

About [4-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiocyanatophenyl]carbamic acid

[4-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiocyanatophenyl]carbamic acid (PubChem CID 22572846) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is [4-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiocyanatophenyl]carbamic acid.

Molecular Properties

Compound Name[4-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiocyanatophenyl]carbamic acid
PubChem CID22572846
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name[4-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiocyanatophenyl]carbamic acid
SMILESCC(C)(C)OC(=O)Nc1cc(C(C)(C)C)c(SC#N)cc1NC(=O)O
InChIInChI=1S/C17H23N3O4S/c1-16(2,3)10-7-11(20-15(23)24-17(4,5)6)12(19-14(21)22)8-13(10)25-9-18/h7-8,19H,1-6H3,(H,20,23)(H,21,22)
InChIKeyJTGGNPCKHUNIQF-UHFFFAOYSA-N
XLogP4.99
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [4-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiocyanatophenyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-methyl-5-(3-thiocyanato-4-pyridinyl)phenyl]carbamate
CID 89183069
tert-butyl N-(5-fluoro-6-thiocyanato-1,3-benzothiazol-2-yl)carbamate
CID 86667225
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
CID 68785692
tert-butyl N-[5-tert-butyl-3-[5-tert-butyl-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methoxyphenyl]carbamate
CID 102391021
tert-butyl N-(4-hydroxy-2,3,5-trimethylphenyl)carbamate
CID 22048539
tert-butyl N-(4-hydroxy-2,5-dimethylphenyl)carbamate
CID 10609921
tert-butyl N-[6-(5-cyano-3-pyridinyl)-2-methyl-3-pyridinyl]carbamate
CID 130471260
tert-butyl N-(2-amino-5-cyanophenyl)carbamate
CID 18545768
tert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate
CID 58902321
tert-butyl N-(3-tert-butyl-4-pyridinyl)carbamate
CID 19871466
[5-(6-hydroxyhexoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamic acid
CID 122585555

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiocyanatophenyl]carbamic acid?
The IUPAC name of [4-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiocyanatophenyl]carbamic acid (CID 22572846) is [4-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiocyanatophenyl]carbamic acid.
What is the SMILES notation for [4-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiocyanatophenyl]carbamic acid?
The canonical SMILES for [4-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiocyanatophenyl]carbamic acid is CC(C)(C)OC(=O)Nc1cc(C(C)(C)C)c(SC#N)cc1NC(=O)O.
What is the InChIKey of [4-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiocyanatophenyl]carbamic acid?
The InChIKey is JTGGNPCKHUNIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-16(2,3)10-7-11(20-15(23)24-17(4,5)6)12(19-14(21)22)8-13(10)25-9-18/h7-8,19H,1-6H3,(H,20,23)(H,21,22).
What are the key properties of [4-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiocyanatophenyl]carbamic acid?
[4-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiocyanatophenyl]carbamic acid has a molecular weight of 365.46 g/mol, XLogP of 4.99, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiocyanatophenyl]carbamic acid is sourced from PubChem (CID 22572846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).