(3E)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[1-(4-nitrophenyl)ethylidene]thiourea

C14H13N5O3S — CID 136646647

IUPAC(3E)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[1-(4-nitrophenyl)ethylidene]thiourea
SMILESC/C(=N\C(=S)Nc1nc(C)cc(=O)[nH]1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13N5O3S/c1-8-7-12(20)17-13(15-8)18-14(23)16-9(2)10-3-5-11(6-4-10)19(21)22/h3-7H,1-2H3,(H2,15,17,18,20,23)/b16-9+
InChIKeyBNHNPPMZGIANCR-CXUHLZMHSA-N
MW331.36 g/mol
LogP2.19
Rot. Bonds3

About (3E)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[1-(4-nitrophenyl)ethylidene]thiourea

(3E)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[1-(4-nitrophenyl)ethylidene]thiourea (PubChem CID 136646647) has the molecular formula C14H13N5O3S and a molecular weight of 331.36 g/mol. Its IUPAC name is (3E)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[1-(4-nitrophenyl)ethylidene]thiourea.

Molecular Properties

Compound Name(3E)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[1-(4-nitrophenyl)ethylidene]thiourea
PubChem CID136646647
Molecular FormulaC14H13N5O3S
Molecular Weight331.36 g/mol
Exact Mass331.07
IUPAC Name(3E)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[1-(4-nitrophenyl)ethylidene]thiourea
SMILESC/C(=N\C(=S)Nc1nc(C)cc(=O)[nH]1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13N5O3S/c1-8-7-12(20)17-13(15-8)18-14(23)16-9(2)10-3-5-11(6-4-10)19(21)22/h3-7H,1-2H3,(H2,15,17,18,20,23)/b16-9+
InChIKeyBNHNPPMZGIANCR-CXUHLZMHSA-N
XLogP2.19
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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'}

Analyze (3E)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[1-(4-nitrophenyl)ethylidene]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 86207768
1-(4-nitrophenyl)ethylidenethiourea
CID 174528048
1-methyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)thiourea
CID 135981087
2-[2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135465283
N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-4-nitrobenzamide
CID 86261834
2-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135435551
4-nitro-N-[(E)-1-(2,4,6-trimethyl-3-pyridinyl)ethylideneamino]benzamide
CID 45146807
N-tert-butyl-4-nitrobenzenecarbothioamide
CID 19003244
(2R)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]-2-(3-nitrophenyl)acetonitrile
CID 136716168
N-(6-methyl-4-oxo-3H-quinazolin-2-yl)-4-nitrobenzamide
CID 135445504
4-methyl-2-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135454398
2-[[(2S,4R)-2-chloro-4-(3-nitrophenyl)-3-oxoazetidin-1-yl]amino]-4-methyl-1H-pyrimidin-6-one
CID 136716156

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[1-(4-nitrophenyl)ethylidene]thiourea?
The IUPAC name of (3E)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[1-(4-nitrophenyl)ethylidene]thiourea (CID 136646647) is (3E)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[1-(4-nitrophenyl)ethylidene]thiourea.
What is the SMILES notation for (3E)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[1-(4-nitrophenyl)ethylidene]thiourea?
The canonical SMILES for (3E)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[1-(4-nitrophenyl)ethylidene]thiourea is C/C(=N\C(=S)Nc1nc(C)cc(=O)[nH]1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3E)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[1-(4-nitrophenyl)ethylidene]thiourea?
The InChIKey is BNHNPPMZGIANCR-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H13N5O3S/c1-8-7-12(20)17-13(15-8)18-14(23)16-9(2)10-3-5-11(6-4-10)19(21)22/h3-7H,1-2H3,(H2,15,17,18,20,23)/b16-9+.
What are the key properties of (3E)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[1-(4-nitrophenyl)ethylidene]thiourea?
(3E)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[1-(4-nitrophenyl)ethylidene]thiourea has a molecular weight of 331.36 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[1-(4-nitrophenyl)ethylidene]thiourea is sourced from PubChem (CID 136646647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).