(4-isothiocyanatophenyl) N-butylcarbamate

C12H14N2O2S — CID 21489009

IUPAC(4-isothiocyanatophenyl) N-butylcarbamate
SMILESCCCCNC(=O)Oc1ccc(N=C=S)cc1
InChIInChI=1S/C12H14N2O2S/c1-2-3-8-13-12(15)16-11-6-4-10(5-7-11)14-9-17/h4-7H,2-3,8H2,1H3,(H,13,15)
InChIKeyQEAVUJXULGDURP-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.31
Rot. Bonds5

About (4-isothiocyanatophenyl) N-butylcarbamate

(4-isothiocyanatophenyl) N-butylcarbamate (PubChem CID 21489009) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is (4-isothiocyanatophenyl) N-butylcarbamate.

Molecular Properties

Compound Name(4-isothiocyanatophenyl) N-butylcarbamate
PubChem CID21489009
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name(4-isothiocyanatophenyl) N-butylcarbamate
SMILESCCCCNC(=O)Oc1ccc(N=C=S)cc1
InChIInChI=1S/C12H14N2O2S/c1-2-3-8-13-12(15)16-11-6-4-10(5-7-11)14-9-17/h4-7H,2-3,8H2,1H3,(H,13,15)
InChIKeyQEAVUJXULGDURP-UHFFFAOYSA-N
XLogP3.31
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate
CID 100978382
(4-aminophenyl) N-butylcarbamate
CID 126552960
(4-isothiocyanatophenyl) nonanoate
CID 175120906
[3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate
CID 139198999
[4-[[3,5-bis[[4-(butylcarbamoyloxy)phenyl]methyl]phenyl]methyl]phenyl] N-butylcarbamate
CID 101189990
1-butoxy-4-isothiocyanatobenzene
CID 3496013
[4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate
CID 102112450
methyl 4-(hexylcarbamoyloxy)benzoate
CID 42646580
(4-ethoxyphenyl) N-[6-[(4-ethoxyphenoxy)carbonylamino]hexyl]carbamate
CID 67180754
(4-isothiocyanatophenyl) 4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexane-1-carboxylate
CID 54399509
(4-nitrosophenyl) N-[2-(2-methoxyethoxy)ethyl]carbamate
CID 167089438
[4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl] N-butylcarbamate
CID 23635766

Frequently Asked Questions

What is the IUPAC name of (4-isothiocyanatophenyl) N-butylcarbamate?
The IUPAC name of (4-isothiocyanatophenyl) N-butylcarbamate (CID 21489009) is (4-isothiocyanatophenyl) N-butylcarbamate.
What is the SMILES notation for (4-isothiocyanatophenyl) N-butylcarbamate?
The canonical SMILES for (4-isothiocyanatophenyl) N-butylcarbamate is CCCCNC(=O)Oc1ccc(N=C=S)cc1.
What is the InChIKey of (4-isothiocyanatophenyl) N-butylcarbamate?
The InChIKey is QEAVUJXULGDURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-2-3-8-13-12(15)16-11-6-4-10(5-7-11)14-9-17/h4-7H,2-3,8H2,1H3,(H,13,15).
What are the key properties of (4-isothiocyanatophenyl) N-butylcarbamate?
(4-isothiocyanatophenyl) N-butylcarbamate has a molecular weight of 250.32 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isothiocyanatophenyl) N-butylcarbamate is sourced from PubChem (CID 21489009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).