1-methyl-3-[4-(2-methyliodanuidylethyl)phenyl]thiourea

C11H16IN2S- — CID 163723607

IUPAC1-methyl-3-[4-(2-methyliodanuidylethyl)phenyl]thiourea
SMILESCNC(=S)Nc1ccc(CC[I-]C)cc1
InChIInChI=1S/C11H16IN2S/c1-12-8-7-9-3-5-10(6-4-9)14-11(15)13-2/h3-6H,7-8H2,1-2H3,(H2,13,14,15)/q-1
InChIKeyZXQBEQXMZDCLJD-UHFFFAOYSA-N
MW335.23 g/mol
LogP-1.14
Rot. Bonds4

About 1-methyl-3-[4-(2-methyliodanuidylethyl)phenyl]thiourea

1-methyl-3-[4-(2-methyliodanuidylethyl)phenyl]thiourea (PubChem CID 163723607) has the molecular formula C11H16IN2S- and a molecular weight of 335.23 g/mol. Its IUPAC name is 1-methyl-3-[4-(2-methyliodanuidylethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[4-(2-methyliodanuidylethyl)phenyl]thiourea
PubChem CID163723607
Molecular FormulaC11H16IN2S-
Molecular Weight335.23 g/mol
Exact Mass335.01
IUPAC Name1-methyl-3-[4-(2-methyliodanuidylethyl)phenyl]thiourea
SMILESCNC(=S)Nc1ccc(CC[I-]C)cc1
InChIInChI=1S/C11H16IN2S/c1-12-8-7-9-3-5-10(6-4-9)14-11(15)13-2/h3-6H,7-8H2,1-2H3,(H2,13,14,15)/q-1
InChIKeyZXQBEQXMZDCLJD-UHFFFAOYSA-N
XLogP-1.14
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[4-(methylaminomethyl)phenyl]thiourea
CID 134242005
1-methyl-3-[4-[(propan-2-ylamino)methyl]phenyl]thiourea
CID 134369499
N-[4-(methylcarbamothioylamino)phenyl]acetamide
CID 7941957
1-(cyclodecapentaenyl)-3-methylthiourea
CID 166736589
ethyl N-[4-(2-hydroxyethyl)phenyl]carbamodithioate
CID 57052273
ethane;4-(methylcarbamothioylamino)benzoic acid
CID 143850051
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
1-methyl-3-(4-propan-2-yloxyphenyl)thiourea
CID 59748887
1-methyl-3-[(4-methylphenyl)carbamothioylamino]thiourea
CID 8001100
1-(4-butylphenyl)-3-(dimethylamino)thiourea
CID 8626030
1-(4-ethylphenyl)-3-(4-hydroxyphenyl)thiourea
CID 23913156
N-[(4-butylphenyl)carbamothioyl]propanamide
CID 4281226

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(2-methyliodanuidylethyl)phenyl]thiourea?
The IUPAC name of 1-methyl-3-[4-(2-methyliodanuidylethyl)phenyl]thiourea (CID 163723607) is 1-methyl-3-[4-(2-methyliodanuidylethyl)phenyl]thiourea.
What is the SMILES notation for 1-methyl-3-[4-(2-methyliodanuidylethyl)phenyl]thiourea?
The canonical SMILES for 1-methyl-3-[4-(2-methyliodanuidylethyl)phenyl]thiourea is CNC(=S)Nc1ccc(CC[I-]C)cc1.
What is the InChIKey of 1-methyl-3-[4-(2-methyliodanuidylethyl)phenyl]thiourea?
The InChIKey is ZXQBEQXMZDCLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN2S/c1-12-8-7-9-3-5-10(6-4-9)14-11(15)13-2/h3-6H,7-8H2,1-2H3,(H2,13,14,15)/q-1.
What are the key properties of 1-methyl-3-[4-(2-methyliodanuidylethyl)phenyl]thiourea?
1-methyl-3-[4-(2-methyliodanuidylethyl)phenyl]thiourea has a molecular weight of 335.23 g/mol, XLogP of -1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(2-methyliodanuidylethyl)phenyl]thiourea is sourced from PubChem (CID 163723607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).