1-amino-3-[(2,4-difluorophenyl)methyl]thiourea

C8H9F2N3S — CID 51000201

IUPAC1-amino-3-[(2,4-difluorophenyl)methyl]thiourea
SMILESNNC(=S)NCc1ccc(F)cc1F
InChIInChI=1S/C8H9F2N3S/c9-6-2-1-5(7(10)3-6)4-12-8(14)13-11/h1-3H,4,11H2,(H2,12,13,14)
InChIKeyIZZMRTGCNKIVLR-UHFFFAOYSA-N
MW217.24 g/mol
LogP0.80
Rot. Bonds2

About 1-amino-3-[(2,4-difluorophenyl)methyl]thiourea

1-amino-3-[(2,4-difluorophenyl)methyl]thiourea (PubChem CID 51000201) has the molecular formula C8H9F2N3S and a molecular weight of 217.24 g/mol. Its IUPAC name is 1-amino-3-[(2,4-difluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-amino-3-[(2,4-difluorophenyl)methyl]thiourea
PubChem CID51000201
Molecular FormulaC8H9F2N3S
Molecular Weight217.24 g/mol
Exact Mass217.05
IUPAC Name1-amino-3-[(2,4-difluorophenyl)methyl]thiourea
SMILESNNC(=S)NCc1ccc(F)cc1F
InChIInChI=1S/C8H9F2N3S/c9-6-2-1-5(7(10)3-6)4-12-8(14)13-11/h1-3H,4,11H2,(H2,12,13,14)
InChIKeyIZZMRTGCNKIVLR-UHFFFAOYSA-N
XLogP0.80
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 50.80
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'}

Analyze 1-amino-3-[(2,4-difluorophenyl)methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,4-difluorophenyl)methylthiourea;hydrochloride
CID 87521044
1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethyl)thiourea
CID 113228035
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
N'-[(2,4-difluorophenyl)methyl]oxamide
CID 115191832
4-carbamothioyl-N-[(2,4-difluorophenyl)methyl]benzamide
CID 62063820
3-amino-N-[(2,4-difluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
CID 55053279
1-[(2-chloro-4-fluorophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3574054
1-(2,4-difluorophenyl)-N-fluoromethanamine
CID 142839769
3-[(2,4-difluorophenyl)methyl]-1,1-diethylurea
CID 115598131
(2R)-2-amino-N-[(2,4-difluorophenyl)methyl]propanamide;hydrochloride
CID 119280925
1-cyano-N-[(2,4-difluorophenyl)methyl]formamide
CID 115172177
CID 58696093
CID 58696093

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(2,4-difluorophenyl)methyl]thiourea?
The IUPAC name of 1-amino-3-[(2,4-difluorophenyl)methyl]thiourea (CID 51000201) is 1-amino-3-[(2,4-difluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-amino-3-[(2,4-difluorophenyl)methyl]thiourea?
The canonical SMILES for 1-amino-3-[(2,4-difluorophenyl)methyl]thiourea is NNC(=S)NCc1ccc(F)cc1F.
What is the InChIKey of 1-amino-3-[(2,4-difluorophenyl)methyl]thiourea?
The InChIKey is IZZMRTGCNKIVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3S/c9-6-2-1-5(7(10)3-6)4-12-8(14)13-11/h1-3H,4,11H2,(H2,12,13,14).
What are the key properties of 1-amino-3-[(2,4-difluorophenyl)methyl]thiourea?
1-amino-3-[(2,4-difluorophenyl)methyl]thiourea has a molecular weight of 217.24 g/mol, XLogP of 0.80, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(2,4-difluorophenyl)methyl]thiourea is sourced from PubChem (CID 51000201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).