1-amino-3-(2-chloro-4,6-difluorophenyl)thiourea

C7H6ClF2N3S — CID 83087667

IUPAC1-amino-3-(2-chloro-4,6-difluorophenyl)thiourea
SMILESNNC(=S)Nc1c(F)cc(F)cc1Cl
InChIInChI=1S/C7H6ClF2N3S/c8-4-1-3(9)2-5(10)6(4)12-7(14)13-11/h1-2H,11H2,(H2,12,13,14)
InChIKeySUPMPSFCMQYFSX-UHFFFAOYSA-N
MW237.66 g/mol
LogP1.78
Rot. Bonds1

About 1-amino-3-(2-chloro-4,6-difluorophenyl)thiourea

1-amino-3-(2-chloro-4,6-difluorophenyl)thiourea (PubChem CID 83087667) has the molecular formula C7H6ClF2N3S and a molecular weight of 237.66 g/mol. Its IUPAC name is 1-amino-3-(2-chloro-4,6-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(2-chloro-4,6-difluorophenyl)thiourea
PubChem CID83087667
Molecular FormulaC7H6ClF2N3S
Molecular Weight237.66 g/mol
Exact Mass236.99
IUPAC Name1-amino-3-(2-chloro-4,6-difluorophenyl)thiourea
SMILESNNC(=S)Nc1c(F)cc(F)cc1Cl
InChIInChI=1S/C7H6ClF2N3S/c8-4-1-3(9)2-5(10)6(4)12-7(14)13-11/h1-2H,11H2,(H2,12,13,14)
InChIKeySUPMPSFCMQYFSX-UHFFFAOYSA-N
XLogP1.78
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.66
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 1-amino-3-(2-chloro-4,6-difluorophenyl)thiourea?
The IUPAC name of 1-amino-3-(2-chloro-4,6-difluorophenyl)thiourea (CID 83087667) is 1-amino-3-(2-chloro-4,6-difluorophenyl)thiourea.
What is the SMILES notation for 1-amino-3-(2-chloro-4,6-difluorophenyl)thiourea?
The canonical SMILES for 1-amino-3-(2-chloro-4,6-difluorophenyl)thiourea is NNC(=S)Nc1c(F)cc(F)cc1Cl.
What is the InChIKey of 1-amino-3-(2-chloro-4,6-difluorophenyl)thiourea?
The InChIKey is SUPMPSFCMQYFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF2N3S/c8-4-1-3(9)2-5(10)6(4)12-7(14)13-11/h1-2H,11H2,(H2,12,13,14).
What are the key properties of 1-amino-3-(2-chloro-4,6-difluorophenyl)thiourea?
1-amino-3-(2-chloro-4,6-difluorophenyl)thiourea has a molecular weight of 237.66 g/mol, XLogP of 1.78, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-chloro-4,6-difluorophenyl)thiourea is sourced from PubChem (CID 83087667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).