1-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-3-propan-2-ylthiourea

C13H21N3S — CID 113254044

IUPAC1-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-3-propan-2-ylthiourea
SMILESCCN(Cc1cccc(C)n1)C(=S)NC(C)C
InChIInChI=1S/C13H21N3S/c1-5-16(13(17)14-10(2)3)9-12-8-6-7-11(4)15-12/h6-8,10H,5,9H2,1-4H3,(H,14,17)
InChIKeyAQKDKORSEVNOFZ-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.49
Rot. Bonds4

About 1-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-3-propan-2-ylthiourea

1-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-3-propan-2-ylthiourea (PubChem CID 113254044) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 1-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-3-propan-2-ylthiourea
PubChem CID113254044
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name1-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-3-propan-2-ylthiourea
SMILESCCN(Cc1cccc(C)n1)C(=S)NC(C)C
InChIInChI=1S/C13H21N3S/c1-5-16(13(17)14-10(2)3)9-12-8-6-7-11(4)15-12/h6-8,10H,5,9H2,1-4H3,(H,14,17)
InChIKeyAQKDKORSEVNOFZ-UHFFFAOYSA-N
XLogP2.49
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-3-propan-2-ylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-N-ethyl-N-[(6-methyl-2-pyridinyl)methyl]pentanamide
CID 113267614
3-amino-N-ethyl-2-methoxy-N-[(6-methyl-2-pyridinyl)methyl]propanamide
CID 114145142
(2S)-1-[ethyl-[(6-methyl-2-pyridinyl)methyl]amino]propan-2-ol
CID 103935273
(2S)-3-[[ethyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]amino]-2-hydroxypropanoic acid
CID 107840515
1-[[ethyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]amino]cyclobutane-1-carboxylic acid
CID 81155694
N-ethyl-2-fluoro-6-hydroxy-N-[(6-methyl-2-pyridinyl)methyl]benzamide
CID 104918138
1-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 115686651
2-(azetidin-3-ylidene)-N-ethyl-N-[(6-methyl-2-pyridinyl)methyl]propanamide
CID 116678469
6-bromo-N-ethyl-N-[(6-methyl-2-pyridinyl)methyl]pyridine-2-carboxamide
CID 103890041
3-[[ethyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]amino]-2-methoxypropanoic acid
CID 106110338
4-amino-N,N-bis[(6-methyl-2-pyridinyl)methyl]pentanamide;trihydrochloride
CID 120566072
3-(diaminomethylidene)-1-ethyl-1-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 83036577

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-3-propan-2-ylthiourea?
The IUPAC name of 1-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-3-propan-2-ylthiourea (CID 113254044) is 1-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-3-propan-2-ylthiourea is CCN(Cc1cccc(C)n1)C(=S)NC(C)C.
What is the InChIKey of 1-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-3-propan-2-ylthiourea?
The InChIKey is AQKDKORSEVNOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-5-16(13(17)14-10(2)3)9-12-8-6-7-11(4)15-12/h6-8,10H,5,9H2,1-4H3,(H,14,17).
What are the key properties of 1-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-3-propan-2-ylthiourea?
1-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-3-propan-2-ylthiourea has a molecular weight of 251.40 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 113254044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).