1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-8-yl)thiourea

C21H25N3O2S2 — CID 10364550

IUPAC1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-8-yl)thiourea
SMILESCc1cc([N+](=O)[O-])ccc1NC(=S)Nc1cccc2c1SC(C)(C)CC2(C)C
InChIInChI=1S/C21H25N3O2S2/c1-13-11-14(24(25)26)9-10-16(13)22-19(27)23-17-8-6-7-15-18(17)28-21(4,5)12-20(15,2)3/h6-11H,12H2,1-5H3,(H2,22,23,27)
InChIKeyIRKJIKUXJFIZHD-UHFFFAOYSA-N
MW415.58 g/mol
LogP6.26
Rot. Bonds3

About 1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-8-yl)thiourea

1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-8-yl)thiourea (PubChem CID 10364550) 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-8-yl)thiourea.

Molecular Properties

Compound Name1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-8-yl)thiourea
PubChem CID10364550
Molecular FormulaC21H25N3O2S2
Molecular Weight415.58 g/mol
Exact Mass415.14
IUPAC Name1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-8-yl)thiourea
SMILESCc1cc([N+](=O)[O-])ccc1NC(=S)Nc1cccc2c1SC(C)(C)CC2(C)C
InChIInChI=1S/C21H25N3O2S2/c1-13-11-14(24(25)26)9-10-16(13)22-19(27)23-17-8-6-7-15-18(17)28-21(4,5)12-20(15,2)3/h6-11H,12H2,1-5H3,(H2,22,23,27)
InChIKeyIRKJIKUXJFIZHD-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-8-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-6-yl)thiourea
CID 10216399
1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea
CID 4930179
(2-methyl-4-nitrophenyl)thiourea
CID 3723044
1-(2-methyl-5-nitrophenyl)-3-phenylthiourea
CID 686935
3-fluoro-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide
CID 2897736
N-[(2-methyl-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 2901479
methyl 5-ethyl-2-[(2-methyl-4-nitrophenyl)carbamothioylamino]thiophene-3-carboxylate
CID 2954389
N-(2-methyl-4-nitrophenyl)cyclopropanecarboxamide
CID 2792229
1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(2-methyl-4-nitrophenyl)cyclohexane-1-carboxamide
CID 5203706
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 4634805
1-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096808
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 19316875

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-8-yl)thiourea?
The IUPAC name of 1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-8-yl)thiourea (CID 10364550) is 1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-8-yl)thiourea.
What is the SMILES notation for 1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-8-yl)thiourea?
The canonical SMILES for 1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-8-yl)thiourea is Cc1cc([N+](=O)[O-])ccc1NC(=S)Nc1cccc2c1SC(C)(C)CC2(C)C.
What is the InChIKey of 1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-8-yl)thiourea?
The InChIKey is IRKJIKUXJFIZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S2/c1-13-11-14(24(25)26)9-10-16(13)22-19(27)23-17-8-6-7-15-18(17)28-21(4,5)12-20(15,2)3/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-8-yl)thiourea?
1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-8-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-8-yl)thiourea is sourced from PubChem (CID 10364550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).