1-(3,5-dimethoxyphenyl)-3-[[2-(2-nitrophenyl)acetyl]amino]thiourea

C17H18N4O5S — CID 2210483

IUPAC1-(3,5-dimethoxyphenyl)-3-[[2-(2-nitrophenyl)acetyl]amino]thiourea
SMILESCOc1cc(NC(=S)NNC(=O)Cc2ccccc2[N+](=O)[O-])cc(OC)c1
InChIInChI=1S/C17H18N4O5S/c1-25-13-8-12(9-14(10-13)26-2)18-17(27)20-19-16(22)7-11-5-3-4-6-15(11)21(23)24/h3-6,8-10H,7H2,1-2H3,(H,19,22)(H2,18,20,27)
InChIKeyDVLMPOMWDZPNCJ-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.17
Rot. Bonds6

About 1-(3,5-dimethoxyphenyl)-3-[[2-(2-nitrophenyl)acetyl]amino]thiourea

1-(3,5-dimethoxyphenyl)-3-[[2-(2-nitrophenyl)acetyl]amino]thiourea (PubChem CID 2210483) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[[2-(2-nitrophenyl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-[[2-(2-nitrophenyl)acetyl]amino]thiourea
PubChem CID2210483
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Name1-(3,5-dimethoxyphenyl)-3-[[2-(2-nitrophenyl)acetyl]amino]thiourea
SMILESCOc1cc(NC(=S)NNC(=O)Cc2ccccc2[N+](=O)[O-])cc(OC)c1
InChIInChI=1S/C17H18N4O5S/c1-25-13-8-12(9-14(10-13)26-2)18-17(27)20-19-16(22)7-11-5-3-4-6-15(11)21(23)24/h3-6,8-10H,7H2,1-2H3,(H,19,22)(H2,18,20,27)
InChIKeyDVLMPOMWDZPNCJ-UHFFFAOYSA-N
XLogP2.17
TPSA114.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

N-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide
CID 16962807
N-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)acetamide
CID 743835
N-[(3,5-dimethoxyphenyl)methyl]-1-(2-nitrophenyl)methanamine;oxalic acid
CID 17367692
1-(3,5-dimethoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 2955660
3-methoxy-N-[(2-nitrophenyl)methyl]aniline
CID 28585602
methyl 2-(2-nitrophenyl)acetate
CID 520464
2-(4-methoxyphenyl)-N'-[2-(2-nitrophenoxy)acetyl]acetohydrazide
CID 4931201
2-(3-methoxyphenyl)-N-[(2-nitrophenyl)methyl]acetamide
CID 87004950
1-(3,5-dimethoxyphenyl)-3-(4-ethoxy-2-nitrophenyl)thiourea
CID 17299742
N-[[2-(methoxymethyl)phenyl]methyl]-2-(2-nitrophenyl)acetamide
CID 32602817
4-ethoxy-N'-[2-(2-nitrophenyl)acetyl]benzohydrazide
CID 7979562
N-(4-methoxy-2-nitrophenyl)-2-(2-methoxyphenyl)acetamide
CID 3375188

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[[2-(2-nitrophenyl)acetyl]amino]thiourea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[[2-(2-nitrophenyl)acetyl]amino]thiourea (CID 2210483) is 1-(3,5-dimethoxyphenyl)-3-[[2-(2-nitrophenyl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-[[2-(2-nitrophenyl)acetyl]amino]thiourea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[[2-(2-nitrophenyl)acetyl]amino]thiourea is COc1cc(NC(=S)NNC(=O)Cc2ccccc2[N+](=O)[O-])cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[[2-(2-nitrophenyl)acetyl]amino]thiourea?
The InChIKey is DVLMPOMWDZPNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5S/c1-25-13-8-12(9-14(10-13)26-2)18-17(27)20-19-16(22)7-11-5-3-4-6-15(11)21(23)24/h3-6,8-10H,7H2,1-2H3,(H,19,22)(H2,18,20,27).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[[2-(2-nitrophenyl)acetyl]amino]thiourea?
1-(3,5-dimethoxyphenyl)-3-[[2-(2-nitrophenyl)acetyl]amino]thiourea has a molecular weight of 390.42 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-[[2-(2-nitrophenyl)acetyl]amino]thiourea is sourced from PubChem (CID 2210483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).