1-(2-amino-2-sulfanylideneethyl)-3-(3,4-dichlorophenyl)urea

C9H9Cl2N3OS — CID 61127485

IUPAC1-(2-amino-2-sulfanylideneethyl)-3-(3,4-dichlorophenyl)urea
SMILESNC(=S)CNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H9Cl2N3OS/c10-6-2-1-5(3-7(6)11)14-9(15)13-4-8(12)16/h1-3H,4H2,(H2,12,16)(H2,13,14,15)
InChIKeyPETJRXVAAQMFFI-UHFFFAOYSA-N
MW278.16 g/mol
LogP2.40
Rot. Bonds3

About 1-(2-amino-2-sulfanylideneethyl)-3-(3,4-dichlorophenyl)urea

1-(2-amino-2-sulfanylideneethyl)-3-(3,4-dichlorophenyl)urea (PubChem CID 61127485) has the molecular formula C9H9Cl2N3OS and a molecular weight of 278.16 g/mol. Its IUPAC name is 1-(2-amino-2-sulfanylideneethyl)-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-(2-amino-2-sulfanylideneethyl)-3-(3,4-dichlorophenyl)urea
PubChem CID61127485
Molecular FormulaC9H9Cl2N3OS
Molecular Weight278.16 g/mol
Exact Mass276.98
IUPAC Name1-(2-amino-2-sulfanylideneethyl)-3-(3,4-dichlorophenyl)urea
SMILESNC(=S)CNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H9Cl2N3OS/c10-6-2-1-5(3-7(6)11)14-9(15)13-4-8(12)16/h1-3H,4H2,(H2,12,16)(H2,13,14,15)
InChIKeyPETJRXVAAQMFFI-UHFFFAOYSA-N
XLogP2.40
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-2-sulfanylideneethyl)-3-(3-chloro-4-methylphenyl)urea
CID 61127307
1-carbamothioyl-3-(3,4-dichlorophenyl)urea
CID 134095672
1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea
CID 4159166
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea
CID 15270622
1-[(3E)-3-amino-3-hydroxyiminopropyl]-3-(3,4-dichlorophenyl)urea
CID 55102675
N-(2-amino-2-sulfanylideneethyl)-N'-(4-chloro-3-fluorophenyl)oxamide
CID 54955496
1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3,4-dichlorophenyl)urea
CID 61122804
1-(4-amino-3-chlorophenyl)-3-(3,4-dichlorophenyl)urea
CID 82861820
3-[(3,4-dichlorophenyl)carbamothioylamino]propanoic acid
CID 2826683
1-(3,4-dichlorophenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea
CID 102916216
1-(3,4-dichlorophenyl)-3-(2,3-dihydroxypropyl)urea
CID 3712239
1-(3,4-dichlorophenyl)-3-[(2S)-2,3-dihydroxypropyl]urea
CID 40653606

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-sulfanylideneethyl)-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-(2-amino-2-sulfanylideneethyl)-3-(3,4-dichlorophenyl)urea (CID 61127485) is 1-(2-amino-2-sulfanylideneethyl)-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-(2-amino-2-sulfanylideneethyl)-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-(2-amino-2-sulfanylideneethyl)-3-(3,4-dichlorophenyl)urea is NC(=S)CNC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(2-amino-2-sulfanylideneethyl)-3-(3,4-dichlorophenyl)urea?
The InChIKey is PETJRXVAAQMFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2N3OS/c10-6-2-1-5(3-7(6)11)14-9(15)13-4-8(12)16/h1-3H,4H2,(H2,12,16)(H2,13,14,15).
What are the key properties of 1-(2-amino-2-sulfanylideneethyl)-3-(3,4-dichlorophenyl)urea?
1-(2-amino-2-sulfanylideneethyl)-3-(3,4-dichlorophenyl)urea has a molecular weight of 278.16 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2-sulfanylideneethyl)-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 61127485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).