1-[2-(2,6-dimethoxyphenyl)ethyl]-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]thiourea

C20H20N4O4S2 — CID 19703891

IUPAC1-[2-(2,6-dimethoxyphenyl)ethyl]-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]thiourea
SMILESCOc1cccc(OC)c1CCNC(=S)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C20H20N4O4S2/c1-27-17-7-4-8-18(28-2)15(17)9-10-21-19(29)23-20-22-16(12-30-20)13-5-3-6-14(11-13)24(25)26/h3-8,11-12H,9-10H2,1-2H3,(H2,21,22,23,29)
InChIKeyMMFMRCUIVJIPON-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.26
Rot. Bonds8

About 1-[2-(2,6-dimethoxyphenyl)ethyl]-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]thiourea

1-[2-(2,6-dimethoxyphenyl)ethyl]-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]thiourea (PubChem CID 19703891) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[2-(2,6-dimethoxyphenyl)ethyl]-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]thiourea.

Molecular Properties

Compound Name1-[2-(2,6-dimethoxyphenyl)ethyl]-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]thiourea
PubChem CID19703891
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC Name1-[2-(2,6-dimethoxyphenyl)ethyl]-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]thiourea
SMILESCOc1cccc(OC)c1CCNC(=S)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C20H20N4O4S2/c1-27-17-7-4-8-18(28-2)15(17)9-10-21-19(29)23-20-22-16(12-30-20)13-5-3-6-14(11-13)24(25)26/h3-8,11-12H,9-10H2,1-2H3,(H2,21,22,23,29)
InChIKeyMMFMRCUIVJIPON-UHFFFAOYSA-N
XLogP4.26
TPSA98.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethoxyphenyl)ethyl]-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]thiourea?
The IUPAC name of 1-[2-(2,6-dimethoxyphenyl)ethyl]-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]thiourea (CID 19703891) is 1-[2-(2,6-dimethoxyphenyl)ethyl]-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]thiourea.
What is the SMILES notation for 1-[2-(2,6-dimethoxyphenyl)ethyl]-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]thiourea?
The canonical SMILES for 1-[2-(2,6-dimethoxyphenyl)ethyl]-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]thiourea is COc1cccc(OC)c1CCNC(=S)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 1-[2-(2,6-dimethoxyphenyl)ethyl]-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]thiourea?
The InChIKey is MMFMRCUIVJIPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c1-27-17-7-4-8-18(28-2)15(17)9-10-21-19(29)23-20-22-16(12-30-20)13-5-3-6-14(11-13)24(25)26/h3-8,11-12H,9-10H2,1-2H3,(H2,21,22,23,29).
What are the key properties of 1-[2-(2,6-dimethoxyphenyl)ethyl]-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]thiourea?
1-[2-(2,6-dimethoxyphenyl)ethyl]-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]thiourea has a molecular weight of 444.54 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethoxyphenyl)ethyl]-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]thiourea is sourced from PubChem (CID 19703891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).