1-amino-1-(3,4-dichlorophenyl)thiourea

C7H7Cl2N3S — CID 13162101

IUPAC1-amino-1-(3,4-dichlorophenyl)thiourea
SMILESNC(=S)N(N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C7H7Cl2N3S/c8-5-2-1-4(3-6(5)9)12(11)7(10)13/h1-3H,11H2,(H2,10,13)
InChIKeyHXPIZHXLJIAGOH-UHFFFAOYSA-N
MW236.13 g/mol
LogP1.92
Rot. Bonds1

About 1-amino-1-(3,4-dichlorophenyl)thiourea

1-amino-1-(3,4-dichlorophenyl)thiourea (PubChem CID 13162101) has the molecular formula C7H7Cl2N3S and a molecular weight of 236.13 g/mol. Its IUPAC name is 1-amino-1-(3,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-amino-1-(3,4-dichlorophenyl)thiourea
PubChem CID13162101
Molecular FormulaC7H7Cl2N3S
Molecular Weight236.13 g/mol
Exact Mass234.97
IUPAC Name1-amino-1-(3,4-dichlorophenyl)thiourea
SMILESNC(=S)N(N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C7H7Cl2N3S/c8-5-2-1-4(3-6(5)9)12(11)7(10)13/h1-3H,11H2,(H2,10,13)
InChIKeyHXPIZHXLJIAGOH-UHFFFAOYSA-N
XLogP1.92
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.13
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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-amino-1-(3,4-dichlorophenyl)thiourea?
The IUPAC name of 1-amino-1-(3,4-dichlorophenyl)thiourea (CID 13162101) is 1-amino-1-(3,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-amino-1-(3,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-amino-1-(3,4-dichlorophenyl)thiourea is NC(=S)N(N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-amino-1-(3,4-dichlorophenyl)thiourea?
The InChIKey is HXPIZHXLJIAGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl2N3S/c8-5-2-1-4(3-6(5)9)12(11)7(10)13/h1-3H,11H2,(H2,10,13).
What are the key properties of 1-amino-1-(3,4-dichlorophenyl)thiourea?
1-amino-1-(3,4-dichlorophenyl)thiourea has a molecular weight of 236.13 g/mol, XLogP of 1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-(3,4-dichlorophenyl)thiourea is sourced from PubChem (CID 13162101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).