1-(2,5-dichlorophenyl)-3-heptan-2-ylthiourea

C14H20Cl2N2S — CID 17283534

IUPAC1-(2,5-dichlorophenyl)-3-heptan-2-ylthiourea
SMILESCCCCCC(C)NC(=S)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H20Cl2N2S/c1-3-4-5-6-10(2)17-14(19)18-13-9-11(15)7-8-12(13)16/h7-10H,3-6H2,1-2H3,(H2,17,18,19)
InChIKeyYPGHPKWISBQVAH-UHFFFAOYSA-N
MW319.30 g/mol
LogP5.25
Rot. Bonds6

About 1-(2,5-dichlorophenyl)-3-heptan-2-ylthiourea

1-(2,5-dichlorophenyl)-3-heptan-2-ylthiourea (PubChem CID 17283534) has the molecular formula C14H20Cl2N2S and a molecular weight of 319.30 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-heptan-2-ylthiourea.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-heptan-2-ylthiourea
PubChem CID17283534
Molecular FormulaC14H20Cl2N2S
Molecular Weight319.30 g/mol
Exact Mass318.07
IUPAC Name1-(2,5-dichlorophenyl)-3-heptan-2-ylthiourea
SMILESCCCCCC(C)NC(=S)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H20Cl2N2S/c1-3-4-5-6-10(2)17-14(19)18-13-9-11(15)7-8-12(13)16/h7-10H,3-6H2,1-2H3,(H2,17,18,19)
InChIKeyYPGHPKWISBQVAH-UHFFFAOYSA-N
XLogP5.25
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.30
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dichlorophenyl)-3-heptylthiourea
CID 19650844
1-(3-chloro-2-methylphenyl)-3-[(2R)-heptan-2-yl]thiourea
CID 8007946
1-(2,4-difluorophenyl)-3-heptan-2-ylthiourea
CID 19650931
1-(2-fluorophenyl)-3-heptan-2-ylthiourea
CID 19650921
1-(5-chloro-2-methoxyphenyl)-3-pentan-2-ylthiourea
CID 19652321
1-(2-butylphenyl)-3-(2,5-dichlorophenyl)thiourea
CID 17299089
N-(2,5-dichlorophenyl)hexanamide
CID 5055577
5-chloro-2-fluoro-N-nonan-2-ylaniline
CID 43381901
2,4-dichloro-N-nonan-2-ylaniline
CID 55199008
1-(2,5-dichlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea
CID 19687857
1-heptan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19650949
N-(2,5-dichlorophenyl)heptanamide
CID 3294645

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-heptan-2-ylthiourea?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-heptan-2-ylthiourea (CID 17283534) is 1-(2,5-dichlorophenyl)-3-heptan-2-ylthiourea.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-heptan-2-ylthiourea?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-heptan-2-ylthiourea is CCCCCC(C)NC(=S)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-heptan-2-ylthiourea?
The InChIKey is YPGHPKWISBQVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N2S/c1-3-4-5-6-10(2)17-14(19)18-13-9-11(15)7-8-12(13)16/h7-10H,3-6H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(2,5-dichlorophenyl)-3-heptan-2-ylthiourea?
1-(2,5-dichlorophenyl)-3-heptan-2-ylthiourea has a molecular weight of 319.30 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-heptan-2-ylthiourea is sourced from PubChem (CID 17283534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).