1-(3,4-dichlorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea

C14H10Cl2N4O3S — CID 3840446

IUPAC1-(3,4-dichlorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea
SMILESO=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10Cl2N4O3S/c15-11-5-4-9(7-12(11)16)17-14(24)19-18-13(21)8-2-1-3-10(6-8)20(22)23/h1-7H,(H,18,21)(H2,17,19,24)
InChIKeyUTYPGZJXWZXMAA-UHFFFAOYSA-N
MW385.23 g/mol
LogP3.53
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea

1-(3,4-dichlorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea (PubChem CID 3840446) has the molecular formula C14H10Cl2N4O3S and a molecular weight of 385.23 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea
PubChem CID3840446
Molecular FormulaC14H10Cl2N4O3S
Molecular Weight385.23 g/mol
Exact Mass383.99
IUPAC Name1-(3,4-dichlorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea
SMILESO=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10Cl2N4O3S/c15-11-5-4-9(7-12(11)16)17-14(24)19-18-13(21)8-2-1-3-10(6-8)20(22)23/h1-7H,(H,18,21)(H2,17,19,24)
InChIKeyUTYPGZJXWZXMAA-UHFFFAOYSA-N
XLogP3.53
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.23
LogP ≤ 53.53
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea (CID 3840446) is 1-(3,4-dichlorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea is O=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea?
The InChIKey is UTYPGZJXWZXMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N4O3S/c15-11-5-4-9(7-12(11)16)17-14(24)19-18-13(21)8-2-1-3-10(6-8)20(22)23/h1-7H,(H,18,21)(H2,17,19,24).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea?
1-(3,4-dichlorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea has a molecular weight of 385.23 g/mol, XLogP of 3.53, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[(3-nitrobenzoyl)amino]thiourea is sourced from PubChem (CID 3840446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).