1-benzyl-3-(4,5-dichloro-2-sulfanylphenyl)thiourea

C14H12Cl2N2S2 — CID 14045065

IUPAC1-benzyl-3-(4,5-dichloro-2-sulfanylphenyl)thiourea
SMILESS=C(NCc1ccccc1)Nc1cc(Cl)c(Cl)cc1S
InChIInChI=1S/C14H12Cl2N2S2/c15-10-6-12(13(19)7-11(10)16)18-14(20)17-8-9-4-2-1-3-5-9/h1-7,19H,8H2,(H2,17,18,20)
InChIKeyBAQOXOIQVDNVHJ-UHFFFAOYSA-N
MW343.30 g/mol
LogP4.77
Rot. Bonds3

About 1-benzyl-3-(4,5-dichloro-2-sulfanylphenyl)thiourea

1-benzyl-3-(4,5-dichloro-2-sulfanylphenyl)thiourea (PubChem CID 14045065) has the molecular formula C14H12Cl2N2S2 and a molecular weight of 343.30 g/mol. Its IUPAC name is 1-benzyl-3-(4,5-dichloro-2-sulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(4,5-dichloro-2-sulfanylphenyl)thiourea
PubChem CID14045065
Molecular FormulaC14H12Cl2N2S2
Molecular Weight343.30 g/mol
Exact Mass341.98
IUPAC Name1-benzyl-3-(4,5-dichloro-2-sulfanylphenyl)thiourea
SMILESS=C(NCc1ccccc1)Nc1cc(Cl)c(Cl)cc1S
InChIInChI=1S/C14H12Cl2N2S2/c15-10-6-12(13(19)7-11(10)16)18-14(20)17-8-9-4-2-1-3-5-9/h1-7,19H,8H2,(H2,17,18,20)
InChIKeyBAQOXOIQVDNVHJ-UHFFFAOYSA-N
XLogP4.77
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(2-chloroanilino)thiourea
CID 3585769
1-(2-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 2444446
1-benzyl-3-(2,4-dichloroanilino)thiourea
CID 8769434
4-(benzylcarbamothioylamino)-5-chloro-2-methoxybenzoic acid
CID 91687091
1-benzyl-3-(2-tert-butylphenyl)thiourea
CID 2333098
1-benzyl-3-(5-chloro-2-pyrrolidin-1-ylphenyl)thiourea
CID 8684114
1-benzyl-3-(2,3-dimethylphenyl)thiourea
CID 799294
1-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)thiourea
CID 8669047
1-[(4-chlorophenyl)methyl]-3-(2-methylphenyl)thiourea
CID 797624
1-benzyl-3-(1-benzyl-4-chloropyrazol-3-yl)thiourea
CID 19399484
1-benzyl-3-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19405608
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4,5-dichloro-2-sulfanylphenyl)thiourea?
The IUPAC name of 1-benzyl-3-(4,5-dichloro-2-sulfanylphenyl)thiourea (CID 14045065) is 1-benzyl-3-(4,5-dichloro-2-sulfanylphenyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(4,5-dichloro-2-sulfanylphenyl)thiourea?
The canonical SMILES for 1-benzyl-3-(4,5-dichloro-2-sulfanylphenyl)thiourea is S=C(NCc1ccccc1)Nc1cc(Cl)c(Cl)cc1S.
What is the InChIKey of 1-benzyl-3-(4,5-dichloro-2-sulfanylphenyl)thiourea?
The InChIKey is BAQOXOIQVDNVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2S2/c15-10-6-12(13(19)7-11(10)16)18-14(20)17-8-9-4-2-1-3-5-9/h1-7,19H,8H2,(H2,17,18,20).
What are the key properties of 1-benzyl-3-(4,5-dichloro-2-sulfanylphenyl)thiourea?
1-benzyl-3-(4,5-dichloro-2-sulfanylphenyl)thiourea has a molecular weight of 343.30 g/mol, XLogP of 4.77, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4,5-dichloro-2-sulfanylphenyl)thiourea is sourced from PubChem (CID 14045065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).