1,1-dimethyl-3-[(4-methylphenyl)methyl]thiourea

C11H16N2S — CID 2737949

IUPAC1,1-dimethyl-3-[(4-methylphenyl)methyl]thiourea
SMILESCc1ccc(CNC(=S)N(C)C)cc1
InChIInChI=1S/C11H16N2S/c1-9-4-6-10(7-5-9)8-12-11(14)13(2)3/h4-7H,8H2,1-3H3,(H,12,14)
InChIKeyKDZGLGGNXGTKFP-UHFFFAOYSA-N
MW208.33 g/mol
LogP1.93
Rot. Bonds2

About 1,1-dimethyl-3-[(4-methylphenyl)methyl]thiourea

1,1-dimethyl-3-[(4-methylphenyl)methyl]thiourea (PubChem CID 2737949) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(4-methylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(4-methylphenyl)methyl]thiourea
PubChem CID2737949
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name1,1-dimethyl-3-[(4-methylphenyl)methyl]thiourea
SMILESCc1ccc(CNC(=S)N(C)C)cc1
InChIInChI=1S/C11H16N2S/c1-9-4-6-10(7-5-9)8-12-11(14)13(2)3/h4-7H,8H2,1-3H3,(H,12,14)
InChIKeyKDZGLGGNXGTKFP-UHFFFAOYSA-N
XLogP1.93
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
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
1,3-Dihydro-1-(2-phenylethyl)-2H-imidazole-2-thione
CID 690639
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
Methyl N-(phenylmethyl)carbamodithioate
CID 3032509

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(4-methylphenyl)methyl]thiourea?
The IUPAC name of 1,1-dimethyl-3-[(4-methylphenyl)methyl]thiourea (CID 2737949) is 1,1-dimethyl-3-[(4-methylphenyl)methyl]thiourea.
What is the SMILES notation for 1,1-dimethyl-3-[(4-methylphenyl)methyl]thiourea?
The canonical SMILES for 1,1-dimethyl-3-[(4-methylphenyl)methyl]thiourea is Cc1ccc(CNC(=S)N(C)C)cc1.
What is the InChIKey of 1,1-dimethyl-3-[(4-methylphenyl)methyl]thiourea?
The InChIKey is KDZGLGGNXGTKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c1-9-4-6-10(7-5-9)8-12-11(14)13(2)3/h4-7H,8H2,1-3H3,(H,12,14).
What are the key properties of 1,1-dimethyl-3-[(4-methylphenyl)methyl]thiourea?
1,1-dimethyl-3-[(4-methylphenyl)methyl]thiourea has a molecular weight of 208.33 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(4-methylphenyl)methyl]thiourea is sourced from PubChem (CID 2737949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).