(4-nitrophenyl) N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamate

C15H17N3O4S — CID 139073929

IUPAC(4-nitrophenyl) N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)Oc2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C15H17N3O4S/c1-10(2)14-16-11(9-23-14)8-17(3)15(19)22-13-6-4-12(5-7-13)18(20)21/h4-7,9-10H,8H2,1-3H3
InChIKeyTYJMTRDBWQZYMQ-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.81
Rot. Bonds5

About (4-nitrophenyl) N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamate

(4-nitrophenyl) N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamate (PubChem CID 139073929) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is (4-nitrophenyl) N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamate
PubChem CID139073929
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name(4-nitrophenyl) N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)Oc2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C15H17N3O4S/c1-10(2)14-16-11(9-23-14)8-17(3)15(19)22-13-6-4-12(5-7-13)18(20)21/h4-7,9-10H,8H2,1-3H3
InChIKeyTYJMTRDBWQZYMQ-UHFFFAOYSA-N
XLogP3.81
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) N-hydroxy-N-methylcarbamate
CID 23248303
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine
CID 109456410
[5-nitro-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanol
CID 61487358
N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-4-carboxamide
CID 77085626
N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 108726626
4-[(2-bromo-5-nitrophenoxy)methyl]-2-propan-2-yl-1,3-thiazole
CID 102975294
(4-nitrophenyl) N-methoxycarbonyl-N-methylcarbamate
CID 12982513
phenyl N-[(2-hydroxy-5-nitrophenyl)methyl]-N-methylcarbamate
CID 136825589
(4-nitrophenyl) N-tert-butyl-N-[2-(1,3-thiazol-4-yl)ethyl]carbamate
CID 91147770
1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]propan-2-ol
CID 62334490
N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide
CID 47031583
N-methyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 137025319

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamate (CID 139073929) is (4-nitrophenyl) N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamate is CC(C)c1nc(CN(C)C(=O)Oc2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of (4-nitrophenyl) N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamate?
The InChIKey is TYJMTRDBWQZYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-10(2)14-16-11(9-23-14)8-17(3)15(19)22-13-6-4-12(5-7-13)18(20)21/h4-7,9-10H,8H2,1-3H3.
What are the key properties of (4-nitrophenyl) N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamate?
(4-nitrophenyl) N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamate has a molecular weight of 335.39 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamate is sourced from PubChem (CID 139073929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).