tert-butyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate

C15H21N3O2S — CID 169467841

IUPACtert-butyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1ccc(NC(N)=S)cc1
InChIInChI=1S/C15H21N3O2S/c1-15(2,3)20-14(19)17-10-4-5-11-6-8-12(9-7-11)18-13(16)21/h4-9H,10H2,1-3H3,(H,17,19)(H3,16,18,21)
InChIKeyCWCYGXBEPRQNKG-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.88
Rot. Bonds4

About tert-butyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate

tert-butyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate (PubChem CID 169467841) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate
PubChem CID169467841
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Nametert-butyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1ccc(NC(N)=S)cc1
InChIInChI=1S/C15H21N3O2S/c1-15(2,3)20-14(19)17-10-4-5-11-6-8-12(9-7-11)18-13(16)21/h4-9H,10H2,1-3H3,(H,17,19)(H3,16,18,21)
InChIKeyCWCYGXBEPRQNKG-UHFFFAOYSA-N
XLogP2.88
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(4-carbamoylphenyl)prop-2-enyl]carbamate
CID 169467603
tert-butyl N-[(E)-3-(4-fluorophenyl)prop-2-enyl]carbamate
CID 102440441
benzyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate
CID 169471954
(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]prop-2-enoic acid
CID 169468034
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467097
2-methyl-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]propanoic acid
CID 169468334
[4-[3-(methylamino)prop-1-enyl]phenyl]thiourea
CID 169473910
tert-butyl N-[3-[4-(2-methoxyethoxy)phenyl]prop-2-enyl]carbamate
CID 169468047
tert-butyl N-[3-(3-amino-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169467599
tert-butyl N-[3-(4-amino-3-chlorophenyl)prop-2-enyl]carbamate
CID 169467176
tert-butyl N-[3-(4-methoxy-3-methylphenyl)prop-2-enyl]carbamate
CID 169467402
1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]cyclopropane-1-carboxylic acid
CID 169468275

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate (CID 169467841) is tert-butyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC=Cc1ccc(NC(N)=S)cc1.
What is the InChIKey of tert-butyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate?
The InChIKey is CWCYGXBEPRQNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-15(2,3)20-14(19)17-10-4-5-11-6-8-12(9-7-11)18-13(16)21/h4-9H,10H2,1-3H3,(H,17,19)(H3,16,18,21).
What are the key properties of tert-butyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate?
tert-butyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate has a molecular weight of 307.42 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate is sourced from PubChem (CID 169467841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).