1-(2-methyl-4-nitrophenyl)-3-[2-(1,3-thiazol-2-yl)propyl]urea

C14H16N4O3S — CID 86804078

IUPAC1-(2-methyl-4-nitrophenyl)-3-[2-(1,3-thiazol-2-yl)propyl]urea
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)NCC(C)c1nccs1
InChIInChI=1S/C14H16N4O3S/c1-9-7-11(18(20)21)3-4-12(9)17-14(19)16-8-10(2)13-15-5-6-22-13/h3-7,10H,8H2,1-2H3,(H2,16,17,19)
InChIKeyRDTOGVKVJHKHDQ-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.28
Rot. Bonds5

About 1-(2-methyl-4-nitrophenyl)-3-[2-(1,3-thiazol-2-yl)propyl]urea

1-(2-methyl-4-nitrophenyl)-3-[2-(1,3-thiazol-2-yl)propyl]urea (PubChem CID 86804078) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 1-(2-methyl-4-nitrophenyl)-3-[2-(1,3-thiazol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-(2-methyl-4-nitrophenyl)-3-[2-(1,3-thiazol-2-yl)propyl]urea
PubChem CID86804078
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name1-(2-methyl-4-nitrophenyl)-3-[2-(1,3-thiazol-2-yl)propyl]urea
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)NCC(C)c1nccs1
InChIInChI=1S/C14H16N4O3S/c1-9-7-11(18(20)21)3-4-12(9)17-14(19)16-8-10(2)13-15-5-6-22-13/h3-7,10H,8H2,1-2H3,(H2,16,17,19)
InChIKeyRDTOGVKVJHKHDQ-UHFFFAOYSA-N
XLogP3.28
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-iodo-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]benzamide
CID 104579241
3-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine
CID 104577326
1-[(2R)-2-hydroxy-2-phenylethyl]-3-(2-methyl-4-nitrophenyl)urea
CID 99702023
1-(2-methyl-4-nitrophenyl)-3-propan-2-ylurea
CID 113222207
N-[1-(3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 104585029
2-methyl-N-[2-(1,3-thiazol-2-yl)propyl]propanamide
CID 104578837
3-chloro-2-methyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 62726618
ethyl 2-[(2-methyl-4-nitrophenyl)carbamoylamino]acetate
CID 60638880
5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine
CID 113428773
5-nitro-N-[(2R)-2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine
CID 124680383
4-methyl-3-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine
CID 104577201
(2R)-2-amino-3-methyl-N-(2-methyl-4-nitrophenyl)butanamide
CID 79011732

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-nitrophenyl)-3-[2-(1,3-thiazol-2-yl)propyl]urea?
The IUPAC name of 1-(2-methyl-4-nitrophenyl)-3-[2-(1,3-thiazol-2-yl)propyl]urea (CID 86804078) is 1-(2-methyl-4-nitrophenyl)-3-[2-(1,3-thiazol-2-yl)propyl]urea.
What is the SMILES notation for 1-(2-methyl-4-nitrophenyl)-3-[2-(1,3-thiazol-2-yl)propyl]urea?
The canonical SMILES for 1-(2-methyl-4-nitrophenyl)-3-[2-(1,3-thiazol-2-yl)propyl]urea is Cc1cc([N+](=O)[O-])ccc1NC(=O)NCC(C)c1nccs1.
What is the InChIKey of 1-(2-methyl-4-nitrophenyl)-3-[2-(1,3-thiazol-2-yl)propyl]urea?
The InChIKey is RDTOGVKVJHKHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-9-7-11(18(20)21)3-4-12(9)17-14(19)16-8-10(2)13-15-5-6-22-13/h3-7,10H,8H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-(2-methyl-4-nitrophenyl)-3-[2-(1,3-thiazol-2-yl)propyl]urea?
1-(2-methyl-4-nitrophenyl)-3-[2-(1,3-thiazol-2-yl)propyl]urea has a molecular weight of 320.37 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-nitrophenyl)-3-[2-(1,3-thiazol-2-yl)propyl]urea is sourced from PubChem (CID 86804078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).