1-(3,4-dichlorophenyl)-3-(pyridin-3-ylcarbamothioylamino)thiourea

C13H11Cl2N5S2 — CID 1253409

IUPAC1-(3,4-dichlorophenyl)-3-(pyridin-3-ylcarbamothioylamino)thiourea
SMILESS=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)Nc1cccnc1
InChIInChI=1S/C13H11Cl2N5S2/c14-10-4-3-8(6-11(10)15)17-12(21)19-20-13(22)18-9-2-1-5-16-7-9/h1-7H,(H2,17,19,21)(H2,18,20,22)
InChIKeyDOIXCLYEOMYTAE-UHFFFAOYSA-N
MW372.31 g/mol
LogP3.58
Rot. Bonds2

About 1-(3,4-dichlorophenyl)-3-(pyridin-3-ylcarbamothioylamino)thiourea

1-(3,4-dichlorophenyl)-3-(pyridin-3-ylcarbamothioylamino)thiourea (PubChem CID 1253409) has the molecular formula C13H11Cl2N5S2 and a molecular weight of 372.31 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(pyridin-3-ylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(pyridin-3-ylcarbamothioylamino)thiourea
PubChem CID1253409
Molecular FormulaC13H11Cl2N5S2
Molecular Weight372.31 g/mol
Exact Mass370.98
IUPAC Name1-(3,4-dichlorophenyl)-3-(pyridin-3-ylcarbamothioylamino)thiourea
SMILESS=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)Nc1cccnc1
InChIInChI=1S/C13H11Cl2N5S2/c14-10-4-3-8(6-11(10)15)17-12(21)19-20-13(22)18-9-2-1-5-16-7-9/h1-7H,(H2,17,19,21)(H2,18,20,22)
InChIKeyDOIXCLYEOMYTAE-UHFFFAOYSA-N
XLogP3.58
TPSA61.01 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
2-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 25103488
5-bromo-2-chloro-N-(pyridin-3-ylcarbamothioyl)benzamide
CID 1224376
1-(4-chloro-2-fluorophenyl)-3-pyridin-3-ylthiourea
CID 23882817
2-chloro-5-hydroxy-N-pyridin-3-ylbenzamide
CID 106501191
1-(3,4-dichlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea
CID 970215
pyridin-3-ylthiourea
CID 2760515
2-chloro-5-[(3,5-dichlorobenzoyl)amino]-N-pyridin-3-ylbenzamide
CID 44561918
1-benzhydryl-3-(3,4-dichlorophenyl)thiourea
CID 4116279
1-(2-hydroxyethyl)-3-pyridin-3-ylthiourea
CID 21497182
3-[(3,4-dichlorophenyl)carbamothioylamino]benzoic acid
CID 17381526
1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 2439903

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(pyridin-3-ylcarbamothioylamino)thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(pyridin-3-ylcarbamothioylamino)thiourea (CID 1253409) is 1-(3,4-dichlorophenyl)-3-(pyridin-3-ylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(pyridin-3-ylcarbamothioylamino)thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(pyridin-3-ylcarbamothioylamino)thiourea is S=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)Nc1cccnc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(pyridin-3-ylcarbamothioylamino)thiourea?
The InChIKey is DOIXCLYEOMYTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N5S2/c14-10-4-3-8(6-11(10)15)17-12(21)19-20-13(22)18-9-2-1-5-16-7-9/h1-7H,(H2,17,19,21)(H2,18,20,22).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(pyridin-3-ylcarbamothioylamino)thiourea?
1-(3,4-dichlorophenyl)-3-(pyridin-3-ylcarbamothioylamino)thiourea has a molecular weight of 372.31 g/mol, XLogP of 3.58, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(pyridin-3-ylcarbamothioylamino)thiourea is sourced from PubChem (CID 1253409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).