1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea

C21H25N3O2S2 — CID 10216399

IUPAC1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea
SMILESCc1cc([N+](=O)[O-])ccc1NC(=S)Nc1ccc2c(c1)C(C)(C)CC(C)(C)S2
InChIInChI=1S/C21H25N3O2S2/c1-13-10-15(24(25)26)7-8-17(13)23-19(27)22-14-6-9-18-16(11-14)20(2,3)12-21(4,5)28-18/h6-11H,12H2,1-5H3,(H2,22,23,27)
InChIKeyCMVYAMQKLILTCP-UHFFFAOYSA-N
MW415.58 g/mol
LogP6.26
Rot. Bonds3

About 1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea

1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea (PubChem CID 10216399) has the molecular formula C21H25N3O2S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea.

Molecular Properties

Compound Name1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea
PubChem CID10216399
Molecular FormulaC21H25N3O2S2
Molecular Weight415.58 g/mol
Exact Mass415.14
IUPAC Name1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea
SMILESCc1cc([N+](=O)[O-])ccc1NC(=S)Nc1ccc2c(c1)C(C)(C)CC(C)(C)S2
InChIInChI=1S/C21H25N3O2S2/c1-13-10-15(24(25)26)7-8-17(13)23-19(27)22-14-6-9-18-16(11-14)20(2,3)12-21(4,5)28-18/h6-11H,12H2,1-5H3,(H2,22,23,27)
InChIKeyCMVYAMQKLILTCP-UHFFFAOYSA-N
XLogP6.26
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)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

1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-8-yl)thiourea
CID 10364550
(2-methyl-4-nitrophenyl)thiourea
CID 3723044
1-benzamido-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea
CID 146403621
1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea
CID 4930179
methyl 5-ethyl-2-[(2-methyl-4-nitrophenyl)carbamothioylamino]thiophene-3-carboxylate
CID 2954389
1-(2-methyl-5-nitrophenyl)-3-phenylthiourea
CID 686935
1-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096808
1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea
CID 17283738
N-[(2-methyl-4-nitrophenyl)carbamothioyl]heptanamide
CID 54788937
N-(2-methyl-4-nitrophenyl)cyclopropanecarboxamide
CID 2792229
3-fluoro-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide
CID 2897736
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3956085

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea?
The IUPAC name of 1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea (CID 10216399) is 1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea.
What is the SMILES notation for 1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea?
The canonical SMILES for 1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea is Cc1cc([N+](=O)[O-])ccc1NC(=S)Nc1ccc2c(c1)C(C)(C)CC(C)(C)S2.
What is the InChIKey of 1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea?
The InChIKey is CMVYAMQKLILTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S2/c1-13-10-15(24(25)26)7-8-17(13)23-19(27)22-14-6-9-18-16(11-14)20(2,3)12-21(4,5)28-18/h6-11H,12H2,1-5H3,(H2,22,23,27).
What are the key properties of 1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea?
1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea has a molecular weight of 415.58 g/mol, XLogP of 6.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea is sourced from PubChem (CID 10216399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).