(3-chloroanilino)thiourea

C7H8ClN3S — CID 3584968

IUPAC(3-chloroanilino)thiourea
SMILESNC(=S)NNc1cccc(Cl)c1
InChIInChI=1S/C7H8ClN3S/c8-5-2-1-3-6(4-5)10-11-7(9)12/h1-4,10H,(H3,9,11,12)
InChIKeyNBFHOAYQGXDQDR-UHFFFAOYSA-N
MW201.68 g/mol
LogP1.50
Rot. Bonds2

About (3-chloroanilino)thiourea

(3-chloroanilino)thiourea (PubChem CID 3584968) has the molecular formula C7H8ClN3S and a molecular weight of 201.68 g/mol. Its IUPAC name is (3-chloroanilino)thiourea.

Molecular Properties

Compound Name(3-chloroanilino)thiourea
PubChem CID3584968
Molecular FormulaC7H8ClN3S
Molecular Weight201.68 g/mol
Exact Mass201.01
IUPAC Name(3-chloroanilino)thiourea
SMILESNC(=S)NNc1cccc(Cl)c1
InChIInChI=1S/C7H8ClN3S/c8-5-2-1-3-6(4-5)10-11-7(9)12/h1-4,10H,(H3,9,11,12)
InChIKeyNBFHOAYQGXDQDR-UHFFFAOYSA-N
XLogP1.50
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.68
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (3-chloroanilino)thiourea?
The IUPAC name of (3-chloroanilino)thiourea (CID 3584968) is (3-chloroanilino)thiourea.
What is the SMILES notation for (3-chloroanilino)thiourea?
The canonical SMILES for (3-chloroanilino)thiourea is NC(=S)NNc1cccc(Cl)c1.
What is the InChIKey of (3-chloroanilino)thiourea?
The InChIKey is NBFHOAYQGXDQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN3S/c8-5-2-1-3-6(4-5)10-11-7(9)12/h1-4,10H,(H3,9,11,12).
What are the key properties of (3-chloroanilino)thiourea?
(3-chloroanilino)thiourea has a molecular weight of 201.68 g/mol, XLogP of 1.50, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloroanilino)thiourea is sourced from PubChem (CID 3584968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).