1-(2,3-dichlorophenyl)-3-pentan-2-ylthiourea

C12H16Cl2N2S — CID 19652308

IUPAC1-(2,3-dichlorophenyl)-3-pentan-2-ylthiourea
SMILESCCCC(C)NC(=S)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C12H16Cl2N2S/c1-3-5-8(2)15-12(17)16-10-7-4-6-9(13)11(10)14/h4,6-8H,3,5H2,1-2H3,(H2,15,16,17)
InChIKeyGHHSJKULSPNUER-UHFFFAOYSA-N
MW291.25 g/mol
LogP4.47
Rot. Bonds4

About 1-(2,3-dichlorophenyl)-3-pentan-2-ylthiourea

1-(2,3-dichlorophenyl)-3-pentan-2-ylthiourea (PubChem CID 19652308) has the molecular formula C12H16Cl2N2S and a molecular weight of 291.25 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-pentan-2-ylthiourea.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-pentan-2-ylthiourea
PubChem CID19652308
Molecular FormulaC12H16Cl2N2S
Molecular Weight291.25 g/mol
Exact Mass290.04
IUPAC Name1-(2,3-dichlorophenyl)-3-pentan-2-ylthiourea
SMILESCCCC(C)NC(=S)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C12H16Cl2N2S/c1-3-5-8(2)15-12(17)16-10-7-4-6-9(13)11(10)14/h4,6-8H,3,5H2,1-2H3,(H2,15,16,17)
InChIKeyGHHSJKULSPNUER-UHFFFAOYSA-N
XLogP4.47
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-[(2R)-pentan-2-yl]thiourea
CID 8618280
1-(3-chloro-2-methylphenyl)-3-[(2R)-heptan-2-yl]thiourea
CID 8007946
1-pentan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19652324
1-(2,6-difluorophenyl)-3-[(2S)-pentan-2-yl]thiourea
CID 100609838
1-(2,3-dichlorophenyl)-3-(dimethylamino)thiourea
CID 2731362
1-(4-bromo-2-ethylphenyl)-3-(2,3-dichlorophenyl)thiourea
CID 19687705
1-(5-chloro-2-methoxyphenyl)-3-pentan-2-ylthiourea
CID 19652321
2-(aminomethyl)-N-(2,3-dichlorophenyl)pentanamide
CID 65225946
1-(2,3-dichlorophenyl)-3-(2-methoxyethyl)thiourea
CID 8669095
3-(2,3-dichlorophenyl)-1,1-dipentylthiourea
CID 19653296
3-[(2,3-dichlorophenyl)carbamoylamino]butanoic acid
CID 61200387
1-(2,5-dichlorophenyl)-3-heptan-2-ylthiourea
CID 17283534

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-pentan-2-ylthiourea?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-pentan-2-ylthiourea (CID 19652308) is 1-(2,3-dichlorophenyl)-3-pentan-2-ylthiourea.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-pentan-2-ylthiourea?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-pentan-2-ylthiourea is CCCC(C)NC(=S)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-pentan-2-ylthiourea?
The InChIKey is GHHSJKULSPNUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2S/c1-3-5-8(2)15-12(17)16-10-7-4-6-9(13)11(10)14/h4,6-8H,3,5H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-(2,3-dichlorophenyl)-3-pentan-2-ylthiourea?
1-(2,3-dichlorophenyl)-3-pentan-2-ylthiourea has a molecular weight of 291.25 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-pentan-2-ylthiourea is sourced from PubChem (CID 19652308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).