1-methyl-1-[(2-methylphenyl)methyl]-3-propylthiourea

C13H20N2S — CID 115570910

IUPAC1-methyl-1-[(2-methylphenyl)methyl]-3-propylthiourea
SMILESCCCNC(=S)N(C)Cc1ccccc1C
InChIInChI=1S/C13H20N2S/c1-4-9-14-13(16)15(3)10-12-8-6-5-7-11(12)2/h5-8H,4,9-10H2,1-3H3,(H,14,16)
InChIKeyOPZGVMICQAXRLZ-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.71
Rot. Bonds4

About 1-methyl-1-[(2-methylphenyl)methyl]-3-propylthiourea

1-methyl-1-[(2-methylphenyl)methyl]-3-propylthiourea (PubChem CID 115570910) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-methyl-1-[(2-methylphenyl)methyl]-3-propylthiourea.

Molecular Properties

Compound Name1-methyl-1-[(2-methylphenyl)methyl]-3-propylthiourea
PubChem CID115570910
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name1-methyl-1-[(2-methylphenyl)methyl]-3-propylthiourea
SMILESCCCNC(=S)N(C)Cc1ccccc1C
InChIInChI=1S/C13H20N2S/c1-4-9-14-13(16)15(3)10-12-8-6-5-7-11(12)2/h5-8H,4,9-10H2,1-3H3,(H,14,16)
InChIKeyOPZGVMICQAXRLZ-UHFFFAOYSA-N
XLogP2.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.71
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

3-[2-(dimethylamino)ethyl]-1-[(2-fluorophenyl)methyl]-1-methylthiourea
CID 8771034
2-[methyl-[(2-methylphenyl)methyl]amino]-N-propylacetamide
CID 47006716
1-[(2-methoxy-5-methylphenyl)methyl]-1-methyl-3-propylthiourea
CID 9097975
1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-propylthiourea
CID 8563844
1-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-propylthiourea
CID 17275437
1-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-propylthiourea
CID 7944898
3-(3-bromophenyl)-1-methyl-1-[(2-methylphenyl)methyl]thiourea
CID 9235525
1,3-dimethyl-1-[(2-methylphenyl)methyl]urea
CID 23563161
N-(2-amino-2-sulfanylideneethyl)-N'-methyl-N'-[(2-methylphenyl)methyl]oxamide
CID 61411474
3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62231590
4-(ethylamino)-N-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 62175917
N-(2-aminoethyl)-N'-methyl-N'-[(2-methylphenyl)methyl]oxamide
CID 43575591

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(2-methylphenyl)methyl]-3-propylthiourea?
The IUPAC name of 1-methyl-1-[(2-methylphenyl)methyl]-3-propylthiourea (CID 115570910) is 1-methyl-1-[(2-methylphenyl)methyl]-3-propylthiourea.
What is the SMILES notation for 1-methyl-1-[(2-methylphenyl)methyl]-3-propylthiourea?
The canonical SMILES for 1-methyl-1-[(2-methylphenyl)methyl]-3-propylthiourea is CCCNC(=S)N(C)Cc1ccccc1C.
What is the InChIKey of 1-methyl-1-[(2-methylphenyl)methyl]-3-propylthiourea?
The InChIKey is OPZGVMICQAXRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-4-9-14-13(16)15(3)10-12-8-6-5-7-11(12)2/h5-8H,4,9-10H2,1-3H3,(H,14,16).
What are the key properties of 1-methyl-1-[(2-methylphenyl)methyl]-3-propylthiourea?
1-methyl-1-[(2-methylphenyl)methyl]-3-propylthiourea has a molecular weight of 236.38 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(2-methylphenyl)methyl]-3-propylthiourea is sourced from PubChem (CID 115570910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).