1-benzyl-3-[(2,5-dichlorophenyl)sulfonylamino]thiourea

C14H13Cl2N3O2S2 — CID 1294848

IUPAC1-benzyl-3-[(2,5-dichlorophenyl)sulfonylamino]thiourea
SMILESO=S(=O)(NNC(=S)NCc1ccccc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H13Cl2N3O2S2/c15-11-6-7-12(16)13(8-11)23(20,21)19-18-14(22)17-9-10-4-2-1-3-5-10/h1-8,19H,9H2,(H2,17,18,22)
InChIKeyCDYCULNIIJBALY-UHFFFAOYSA-N
MW390.32 g/mol
LogP2.85
Rot. Bonds5

About 1-benzyl-3-[(2,5-dichlorophenyl)sulfonylamino]thiourea

1-benzyl-3-[(2,5-dichlorophenyl)sulfonylamino]thiourea (PubChem CID 1294848) has the molecular formula C14H13Cl2N3O2S2 and a molecular weight of 390.32 g/mol. Its IUPAC name is 1-benzyl-3-[(2,5-dichlorophenyl)sulfonylamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(2,5-dichlorophenyl)sulfonylamino]thiourea
PubChem CID1294848
Molecular FormulaC14H13Cl2N3O2S2
Molecular Weight390.32 g/mol
Exact Mass388.98
IUPAC Name1-benzyl-3-[(2,5-dichlorophenyl)sulfonylamino]thiourea
SMILESO=S(=O)(NNC(=S)NCc1ccccc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H13Cl2N3O2S2/c15-11-6-7-12(16)13(8-11)23(20,21)19-18-14(22)17-9-10-4-2-1-3-5-10/h1-8,19H,9H2,(H2,17,18,22)
InChIKeyCDYCULNIIJBALY-UHFFFAOYSA-N
XLogP2.85
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 52.85
H-Bond Donors ≤ 53
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

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CID 118729553
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CID 8769434
N'-(2,5-dichlorophenyl)sulfonylacetohydrazide
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N'-(2,5-dichlorophenyl)sulfonylfuran-2-carbohydrazide
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N-benzyl-2-[benzyl-(2,5-dichlorophenyl)sulfonylamino]acetamide
CID 126012482
3-chloro-N'-(2,5-dichlorophenyl)sulfonylbenzohydrazide
CID 8616581
1-benzyl-3-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]thiourea
CID 7010205
2,5-dichloro-N-[(1R)-2-hydroxy-1-phenylethyl]benzenesulfonamide
CID 103837069
N-[4-[[(4-chlorophenyl)methylcarbamothioylamino]sulfamoyl]phenyl]acetamide
CID 2207131
1-benzyl-3-(2-chloroanilino)thiourea
CID 3585769
N'-(2,5-dichlorophenyl)sulfonyl-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 2080680
N-benzyl-2-chloro-5-(4-chlorophenyl)sulfonylbenzenesulfonamide
CID 1355651

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(2,5-dichlorophenyl)sulfonylamino]thiourea?
The IUPAC name of 1-benzyl-3-[(2,5-dichlorophenyl)sulfonylamino]thiourea (CID 1294848) is 1-benzyl-3-[(2,5-dichlorophenyl)sulfonylamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(2,5-dichlorophenyl)sulfonylamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(2,5-dichlorophenyl)sulfonylamino]thiourea is O=S(=O)(NNC(=S)NCc1ccccc1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-benzyl-3-[(2,5-dichlorophenyl)sulfonylamino]thiourea?
The InChIKey is CDYCULNIIJBALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3O2S2/c15-11-6-7-12(16)13(8-11)23(20,21)19-18-14(22)17-9-10-4-2-1-3-5-10/h1-8,19H,9H2,(H2,17,18,22).
What are the key properties of 1-benzyl-3-[(2,5-dichlorophenyl)sulfonylamino]thiourea?
1-benzyl-3-[(2,5-dichlorophenyl)sulfonylamino]thiourea has a molecular weight of 390.32 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(2,5-dichlorophenyl)sulfonylamino]thiourea is sourced from PubChem (CID 1294848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).