(2,4-difluorophenyl)methylthiourea;hydrochloride

C8H9ClF2N2S — CID 87521044

IUPAC(2,4-difluorophenyl)methylthiourea;hydrochloride
SMILESCl.NC(=S)NCc1ccc(F)cc1F
InChIInChI=1S/C8H8F2N2S.ClH/c9-6-2-1-5(7(10)3-6)4-12-8(11)13;/h1-3H,4H2,(H3,11,12,13);1H
InChIKeyPBEKBQQHZOZROU-UHFFFAOYSA-N
MW238.69 g/mol
LogP1.72
Rot. Bonds2

About (2,4-difluorophenyl)methylthiourea;hydrochloride

(2,4-difluorophenyl)methylthiourea;hydrochloride (PubChem CID 87521044) has the molecular formula C8H9ClF2N2S and a molecular weight of 238.69 g/mol. Its IUPAC name is (2,4-difluorophenyl)methylthiourea;hydrochloride.

Molecular Properties

Compound Name(2,4-difluorophenyl)methylthiourea;hydrochloride
PubChem CID87521044
Molecular FormulaC8H9ClF2N2S
Molecular Weight238.69 g/mol
Exact Mass238.01
IUPAC Name(2,4-difluorophenyl)methylthiourea;hydrochloride
SMILESCl.NC(=S)NCc1ccc(F)cc1F
InChIInChI=1S/C8H8F2N2S.ClH/c9-6-2-1-5(7(10)3-6)4-12-8(11)13;/h1-3H,4H2,(H3,11,12,13);1H
InChIKeyPBEKBQQHZOZROU-UHFFFAOYSA-N
XLogP1.72
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.69
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-amino-3-[(2,4-difluorophenyl)methyl]thiourea
CID 51000201
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
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
(2R)-2-amino-N-[(2,4-difluorophenyl)methyl]propanamide;hydrochloride
CID 119280925
1-(2,4-difluorophenyl)-N-fluoromethanamine
CID 142839769
3-amino-N-[(2,4-difluorophenyl)methyl]butanamide;hydrochloride
CID 119708041
1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethyl)thiourea
CID 113228035
(2S)-2-amino-N-[(2,4-difluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119708034
1-cyano-N-[(2,4-difluorophenyl)methyl]formamide
CID 115172177
CID 58696093
CID 58696093

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)methylthiourea;hydrochloride?
The IUPAC name of (2,4-difluorophenyl)methylthiourea;hydrochloride (CID 87521044) is (2,4-difluorophenyl)methylthiourea;hydrochloride.
What is the SMILES notation for (2,4-difluorophenyl)methylthiourea;hydrochloride?
The canonical SMILES for (2,4-difluorophenyl)methylthiourea;hydrochloride is Cl.NC(=S)NCc1ccc(F)cc1F.
What is the InChIKey of (2,4-difluorophenyl)methylthiourea;hydrochloride?
The InChIKey is PBEKBQQHZOZROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2S.ClH/c9-6-2-1-5(7(10)3-6)4-12-8(11)13;/h1-3H,4H2,(H3,11,12,13);1H.
What are the key properties of (2,4-difluorophenyl)methylthiourea;hydrochloride?
(2,4-difluorophenyl)methylthiourea;hydrochloride has a molecular weight of 238.69 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)methylthiourea;hydrochloride is sourced from PubChem (CID 87521044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).