tert-butyl 4-[(4-tert-butylphenyl)carbamothioylamino]butanoate

C19H30N2O2S — CID 4505984

IUPACtert-butyl 4-[(4-tert-butylphenyl)carbamothioylamino]butanoate
SMILESCC(C)(C)OC(=O)CCCNC(=S)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H30N2O2S/c1-18(2,3)14-9-11-15(12-10-14)21-17(24)20-13-7-8-16(22)23-19(4,5)6/h9-12H,7-8,13H2,1-6H3,(H2,20,21,24)
InChIKeyDTNVOHACBWZEIS-UHFFFAOYSA-N
MW350.53 g/mol
LogP4.39
Rot. Bonds5

About tert-butyl 4-[(4-tert-butylphenyl)carbamothioylamino]butanoate

tert-butyl 4-[(4-tert-butylphenyl)carbamothioylamino]butanoate (PubChem CID 4505984) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is tert-butyl 4-[(4-tert-butylphenyl)carbamothioylamino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[(4-tert-butylphenyl)carbamothioylamino]butanoate
PubChem CID4505984
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Nametert-butyl 4-[(4-tert-butylphenyl)carbamothioylamino]butanoate
SMILESCC(C)(C)OC(=O)CCCNC(=S)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H30N2O2S/c1-18(2,3)14-9-11-15(12-10-14)21-17(24)20-13-7-8-16(22)23-19(4,5)6/h9-12H,7-8,13H2,1-6H3,(H2,20,21,24)
InChIKeyDTNVOHACBWZEIS-UHFFFAOYSA-N
XLogP4.39
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[6-[(4-fluorophenyl)carbamothioylamino]hexyl]carbamate
CID 87779571
tert-butyl 4-[(4-tert-butylphenyl)sulfonylamino]butanoate
CID 4988429
1-(4-tert-butylphenyl)-3-[3-(N-methylanilino)propyl]thiourea
CID 74225556
2-[(4-tert-butylphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 8620616
1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)thiourea
CID 168749874
tert-butyl (3S)-3-[(4-tert-butylphenyl)carbamoylamino]butanoate
CID 67989065
tert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate
CID 67953675
4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid
CID 172541501
1-(4-tert-butylphenyl)-3-(3-phenylpropyl)urea
CID 108884934
methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]hexanoate
CID 31840944
[2-(4-tert-butylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate
CID 8859322
tert-butyl N-[(2S)-1-[[8-[4-[(4-tert-butylbenzoyl)carbamothioylamino]anilino]-8-oxooctyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 171714387

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-tert-butylphenyl)carbamothioylamino]butanoate?
The IUPAC name of tert-butyl 4-[(4-tert-butylphenyl)carbamothioylamino]butanoate (CID 4505984) is tert-butyl 4-[(4-tert-butylphenyl)carbamothioylamino]butanoate.
What is the SMILES notation for tert-butyl 4-[(4-tert-butylphenyl)carbamothioylamino]butanoate?
The canonical SMILES for tert-butyl 4-[(4-tert-butylphenyl)carbamothioylamino]butanoate is CC(C)(C)OC(=O)CCCNC(=S)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[(4-tert-butylphenyl)carbamothioylamino]butanoate?
The InChIKey is DTNVOHACBWZEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-18(2,3)14-9-11-15(12-10-14)21-17(24)20-13-7-8-16(22)23-19(4,5)6/h9-12H,7-8,13H2,1-6H3,(H2,20,21,24).
What are the key properties of tert-butyl 4-[(4-tert-butylphenyl)carbamothioylamino]butanoate?
tert-butyl 4-[(4-tert-butylphenyl)carbamothioylamino]butanoate has a molecular weight of 350.53 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-tert-butylphenyl)carbamothioylamino]butanoate is sourced from PubChem (CID 4505984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).