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

C17H26Cl2N2S — CID 19651195

IUPAC1-decyl-3-(3,4-dichlorophenyl)thiourea
SMILESCCCCCCCCCCNC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H26Cl2N2S/c1-2-3-4-5-6-7-8-9-12-20-17(22)21-14-10-11-15(18)16(19)13-14/h10-11,13H,2-9,12H2,1H3,(H2,20,21,22)
InChIKeyYNSDRQFKCULKHG-UHFFFAOYSA-N
MW361.38 g/mol
LogP6.42
Rot. Bonds10

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

1-decyl-3-(3,4-dichlorophenyl)thiourea (PubChem CID 19651195) has the molecular formula C17H26Cl2N2S and a molecular weight of 361.38 g/mol. Its IUPAC name is 1-decyl-3-(3,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-decyl-3-(3,4-dichlorophenyl)thiourea
PubChem CID19651195
Molecular FormulaC17H26Cl2N2S
Molecular Weight361.38 g/mol
Exact Mass360.12
IUPAC Name1-decyl-3-(3,4-dichlorophenyl)thiourea
SMILESCCCCCCCCCCNC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H26Cl2N2S/c1-2-3-4-5-6-7-8-9-12-20-17(22)21-14-10-11-15(18)16(19)13-14/h10-11,13H,2-9,12H2,1H3,(H2,20,21,22)
InChIKeyYNSDRQFKCULKHG-UHFFFAOYSA-N
XLogP6.42
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.38
LogP ≤ 56.42
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-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea
CID 20787837
1-(3-chloro-4-fluorophenyl)-3-nonylthiourea
CID 19651101
1-(3-chloro-4-fluorophenyl)-3-hexylthiourea
CID 19650769
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
1-(3,5-dichlorophenyl)-3-pentylthiourea
CID 3716140
1-dodecyl-3-(4-ethylphenyl)thiourea
CID 19651364
1-(2,5-dichlorophenyl)-3-heptylthiourea
CID 19650844
1-decyl-3-(4-propan-2-ylphenyl)thiourea
CID 19651185
1-pentyl-3-[6-(pentylcarbamothioylamino)acridin-3-yl]thiourea;hydrochloride
CID 127046514
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030
1-(3-methylphenyl)-3-nonylthiourea
CID 19651083
3-(3,4-dichlorophenyl)-1,1-dipentylthiourea
CID 19653299

Frequently Asked Questions

What is the IUPAC name of 1-decyl-3-(3,4-dichlorophenyl)thiourea?
The IUPAC name of 1-decyl-3-(3,4-dichlorophenyl)thiourea (CID 19651195) is 1-decyl-3-(3,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-decyl-3-(3,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-decyl-3-(3,4-dichlorophenyl)thiourea is CCCCCCCCCCNC(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-decyl-3-(3,4-dichlorophenyl)thiourea?
The InChIKey is YNSDRQFKCULKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Cl2N2S/c1-2-3-4-5-6-7-8-9-12-20-17(22)21-14-10-11-15(18)16(19)13-14/h10-11,13H,2-9,12H2,1H3,(H2,20,21,22).
What are the key properties of 1-decyl-3-(3,4-dichlorophenyl)thiourea?
1-decyl-3-(3,4-dichlorophenyl)thiourea has a molecular weight of 361.38 g/mol, XLogP of 6.42, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-3-(3,4-dichlorophenyl)thiourea is sourced from PubChem (CID 19651195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).