1-(3,5-dichlorophenyl)-3-pentylthiourea

C12H16Cl2N2S — CID 3716140

IUPAC1-(3,5-dichlorophenyl)-3-pentylthiourea
SMILESCCCCCNC(=S)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H16Cl2N2S/c1-2-3-4-5-15-12(17)16-11-7-9(13)6-10(14)8-11/h6-8H,2-5H2,1H3,(H2,15,16,17)
InChIKeySCUUJSSAHAUZFQ-UHFFFAOYSA-N
MW291.25 g/mol
LogP4.47
Rot. Bonds5

About 1-(3,5-dichlorophenyl)-3-pentylthiourea

1-(3,5-dichlorophenyl)-3-pentylthiourea (PubChem CID 3716140) has the molecular formula C12H16Cl2N2S and a molecular weight of 291.25 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-pentylthiourea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-pentylthiourea
PubChem CID3716140
Molecular FormulaC12H16Cl2N2S
Molecular Weight291.25 g/mol
Exact Mass290.04
IUPAC Name1-(3,5-dichlorophenyl)-3-pentylthiourea
SMILESCCCCCNC(=S)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H16Cl2N2S/c1-2-3-4-5-15-12(17)16-11-7-9(13)6-10(14)8-11/h6-8H,2-5H2,1H3,(H2,15,16,17)
InChIKeySCUUJSSAHAUZFQ-UHFFFAOYSA-N
XLogP4.47
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-(3,5-dichlorophenyl)-N-pentyloxamide
CID 4625739
1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195
1-(3-chloro-4-fluorophenyl)-3-nonylthiourea
CID 19651101
1-(3-chloro-4-fluorophenyl)-3-hexylthiourea
CID 19650769
methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate
CID 8658320
1-(2,5-dichlorophenyl)-3-heptylthiourea
CID 19650844
1-(3,5-dichlorophenyl)-3-(2-methoxyethyl)thiourea
CID 8658308
1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea
CID 20787837
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
1-(3,5-dimethylphenyl)-3-(pentylcarbamothioylamino)thiourea
CID 8655074
1-(2,4-dichlorophenyl)-3-octylthiourea
CID 17262672
1-(4-fluorophenyl)-3-pentylthiourea
CID 19650686

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-pentylthiourea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-pentylthiourea (CID 3716140) is 1-(3,5-dichlorophenyl)-3-pentylthiourea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-pentylthiourea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-pentylthiourea is CCCCCNC(=S)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-pentylthiourea?
The InChIKey is SCUUJSSAHAUZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2S/c1-2-3-4-5-15-12(17)16-11-7-9(13)6-10(14)8-11/h6-8H,2-5H2,1H3,(H2,15,16,17).
What are the key properties of 1-(3,5-dichlorophenyl)-3-pentylthiourea?
1-(3,5-dichlorophenyl)-3-pentylthiourea has a molecular weight of 291.25 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-pentylthiourea is sourced from PubChem (CID 3716140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).