1-[(4-fluorophenyl)methyl]-3-methylthiourea

C9H11FN2S — CID 19649336

IUPAC1-[(4-fluorophenyl)methyl]-3-methylthiourea
SMILESCNC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C9H11FN2S/c1-11-9(13)12-6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3,(H2,11,12,13)
InChIKeyBVMOHILWOVFBIO-UHFFFAOYSA-N
MW198.27 g/mol
LogP1.42
Rot. Bonds2

About 1-[(4-fluorophenyl)methyl]-3-methylthiourea

1-[(4-fluorophenyl)methyl]-3-methylthiourea (PubChem CID 19649336) has the molecular formula C9H11FN2S and a molecular weight of 198.27 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-methylthiourea
PubChem CID19649336
Molecular FormulaC9H11FN2S
Molecular Weight198.27 g/mol
Exact Mass198.06
IUPAC Name1-[(4-fluorophenyl)methyl]-3-methylthiourea
SMILESCNC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C9H11FN2S/c1-11-9(13)12-6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3,(H2,11,12,13)
InChIKeyBVMOHILWOVFBIO-UHFFFAOYSA-N
XLogP1.42
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 51.42
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

N,N'-Dibenzylthiourea
CID 838375
Imidazole-2-thiol, 4-phenyl-
CID 1132611
N-(Phenylmethyl)thiourea
CID 737375
Carbamic acid, benzyldithio-, monosodium salt
CID 23686905
(2-Phenylethyl)thiourea
CID 735845
3-Amino-1-benzylthiourea
CID 737135
1-benzyl-1H-imidazole-2-thiol
CID 667838
5-Benzyl-1,3,5-triazinane-2-thione
CID 674806
1,1-Dibenzyl-3-prop-2-en-1-ylthiourea
CID 1552103
N-methyl-N'-phenethylthiourea
CID 2725299
2H-Imidazole-2-thione, 1,3-dihydro-4-(4-fluorophenyl)-
CID 3022078
Methyl N-(phenylmethyl)carbamodithioate
CID 3032509

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-methylthiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-methylthiourea (CID 19649336) is 1-[(4-fluorophenyl)methyl]-3-methylthiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-methylthiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-methylthiourea is CNC(=S)NCc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-methylthiourea?
The InChIKey is BVMOHILWOVFBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2S/c1-11-9(13)12-6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3,(H2,11,12,13).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-methylthiourea?
1-[(4-fluorophenyl)methyl]-3-methylthiourea has a molecular weight of 198.27 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-methylthiourea is sourced from PubChem (CID 19649336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).