[4-methyl-5-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]thiourea

C14H12N4O3S2 — CID 4162863

IUPAC[4-methyl-5-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]thiourea
SMILESCc1nc(NC(N)=S)sc1C(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12N4O3S2/c1-8-12(23-14(16-8)17-13(15)22)11(19)6-5-9-3-2-4-10(7-9)18(20)21/h2-7H,1H3,(H3,15,16,17,22)
InChIKeyFYGMLLCYSLYVSV-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.91
Rot. Bonds5

About [4-methyl-5-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]thiourea

[4-methyl-5-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]thiourea (PubChem CID 4162863) has the molecular formula C14H12N4O3S2 and a molecular weight of 348.41 g/mol. Its IUPAC name is [4-methyl-5-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]thiourea.

Molecular Properties

Compound Name[4-methyl-5-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]thiourea
PubChem CID4162863
Molecular FormulaC14H12N4O3S2
Molecular Weight348.41 g/mol
Exact Mass348.04
IUPAC Name[4-methyl-5-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]thiourea
SMILESCc1nc(NC(N)=S)sc1C(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12N4O3S2/c1-8-12(23-14(16-8)17-13(15)22)11(19)6-5-9-3-2-4-10(7-9)18(20)21/h2-7H,1H3,(H3,15,16,17,22)
InChIKeyFYGMLLCYSLYVSV-UHFFFAOYSA-N
XLogP2.91
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-[(Z)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-enylidene]amino]-3-aminothiourea
CID 136766398
1-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-enylidene]amino]-3-aminothiourea
CID 135499277
N-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]propanamide
CID 6025788
[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiourea
CID 102535057
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 3702145
(E)-1-(5-methyl-2H-triazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 170428429
3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 2776718
(E)-1-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 9213008
4-methyl-2-(3-methylanilino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 23791669
3-(3-nitrophenyl)prop-2-enamide
CID 692292
N-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 878259
1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5105383

Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]thiourea?
The IUPAC name of [4-methyl-5-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]thiourea (CID 4162863) is [4-methyl-5-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]thiourea.
What is the SMILES notation for [4-methyl-5-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]thiourea?
The canonical SMILES for [4-methyl-5-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]thiourea is Cc1nc(NC(N)=S)sc1C(=O)C=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [4-methyl-5-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]thiourea?
The InChIKey is FYGMLLCYSLYVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S2/c1-8-12(23-14(16-8)17-13(15)22)11(19)6-5-9-3-2-4-10(7-9)18(20)21/h2-7H,1H3,(H3,15,16,17,22).
What are the key properties of [4-methyl-5-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]thiourea?
[4-methyl-5-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]thiourea has a molecular weight of 348.41 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]thiourea is sourced from PubChem (CID 4162863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).