1-(2-aminoethyl)-3-(2,6-dichloro-4-nitrophenyl)thiourea;hydrochloride

C9H11Cl3N4O2S — CID 21479677

IUPAC1-(2-aminoethyl)-3-(2,6-dichloro-4-nitrophenyl)thiourea;hydrochloride
SMILESCl.NCCNC(=S)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H10Cl2N4O2S.ClH/c10-6-3-5(15(16)17)4-7(11)8(6)14-9(18)13-2-1-12;/h3-4H,1-2,12H2,(H2,13,14,18);1H
InChIKeyZVZOOOUDHKSIAO-UHFFFAOYSA-N
MW345.64 g/mol
LogP2.57
Rot. Bonds4

About 1-(2-aminoethyl)-3-(2,6-dichloro-4-nitrophenyl)thiourea;hydrochloride

1-(2-aminoethyl)-3-(2,6-dichloro-4-nitrophenyl)thiourea;hydrochloride (PubChem CID 21479677) has the molecular formula C9H11Cl3N4O2S and a molecular weight of 345.64 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-(2,6-dichloro-4-nitrophenyl)thiourea;hydrochloride.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-(2,6-dichloro-4-nitrophenyl)thiourea;hydrochloride
PubChem CID21479677
Molecular FormulaC9H11Cl3N4O2S
Molecular Weight345.64 g/mol
Exact Mass343.97
IUPAC Name1-(2-aminoethyl)-3-(2,6-dichloro-4-nitrophenyl)thiourea;hydrochloride
SMILESCl.NCCNC(=S)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H10Cl2N4O2S.ClH/c10-6-3-5(15(16)17)4-7(11)8(6)14-9(18)13-2-1-12;/h3-4H,1-2,12H2,(H2,13,14,18);1H
InChIKeyZVZOOOUDHKSIAO-UHFFFAOYSA-N
XLogP2.57
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.64
LogP ≤ 52.57
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-(2-aminoethyl)-3-(2,6-dichloro-4-nitrophenyl)thiourea;hydrochloride?
The IUPAC name of 1-(2-aminoethyl)-3-(2,6-dichloro-4-nitrophenyl)thiourea;hydrochloride (CID 21479677) is 1-(2-aminoethyl)-3-(2,6-dichloro-4-nitrophenyl)thiourea;hydrochloride.
What is the SMILES notation for 1-(2-aminoethyl)-3-(2,6-dichloro-4-nitrophenyl)thiourea;hydrochloride?
The canonical SMILES for 1-(2-aminoethyl)-3-(2,6-dichloro-4-nitrophenyl)thiourea;hydrochloride is Cl.NCCNC(=S)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-(2-aminoethyl)-3-(2,6-dichloro-4-nitrophenyl)thiourea;hydrochloride?
The InChIKey is ZVZOOOUDHKSIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N4O2S.ClH/c10-6-3-5(15(16)17)4-7(11)8(6)14-9(18)13-2-1-12;/h3-4H,1-2,12H2,(H2,13,14,18);1H.
What are the key properties of 1-(2-aminoethyl)-3-(2,6-dichloro-4-nitrophenyl)thiourea;hydrochloride?
1-(2-aminoethyl)-3-(2,6-dichloro-4-nitrophenyl)thiourea;hydrochloride has a molecular weight of 345.64 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-(2,6-dichloro-4-nitrophenyl)thiourea;hydrochloride is sourced from PubChem (CID 21479677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).