1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propylthiourea

C9H15N3S2 — CID 115587578

IUPAC1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propylthiourea
SMILESCCCNC(=S)NCc1csc(C)n1
InChIInChI=1S/C9H15N3S2/c1-3-4-10-9(13)11-5-8-6-14-7(2)12-8/h6H,3-5H2,1-2H3,(H2,10,11,13)
InChIKeyNFXFSQYHTRQAOZ-UHFFFAOYSA-N
MW229.37 g/mol
LogP1.83
Rot. Bonds4

About 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propylthiourea

1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propylthiourea (PubChem CID 115587578) has the molecular formula C9H15N3S2 and a molecular weight of 229.37 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propylthiourea.

Molecular Properties

Compound Name1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propylthiourea
PubChem CID115587578
Molecular FormulaC9H15N3S2
Molecular Weight229.37 g/mol
Exact Mass229.07
IUPAC Name1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propylthiourea
SMILESCCCNC(=S)NCc1csc(C)n1
InChIInChI=1S/C9H15N3S2/c1-3-4-10-9(13)11-5-8-6-14-7(2)12-8/h6H,3-5H2,1-2H3,(H2,10,11,13)
InChIKeyNFXFSQYHTRQAOZ-UHFFFAOYSA-N
XLogP1.83
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 47237480
2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]butan-2-ol
CID 79361912
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propoxypropan-1-amine
CID 82940582
6-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80807795
N-methyl-1-(2-methyl-1,3-thiazol-4-yl)methanamine;hydrate;dihydrochloride
CID 74892089
2-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 63680112
N'-butyl-N'-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine
CID 115623262
3-ethylsulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propan-1-amine
CID 65093047
N-[2-[(2-methyl-1,3-thiazol-4-yl)methylamino]ethyl]ethanesulfonamide
CID 115595237
4-ethyl-2-methyl-1,3-thiazole;hydrochloride
CID 141419064
5-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(propylamino)pyridine-3-carboxamide
CID 62174433
N,N-diethyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]propanamide
CID 54935908

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propylthiourea?
The IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propylthiourea (CID 115587578) is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propylthiourea.
What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propylthiourea?
The canonical SMILES for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propylthiourea is CCCNC(=S)NCc1csc(C)n1.
What is the InChIKey of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propylthiourea?
The InChIKey is NFXFSQYHTRQAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S2/c1-3-4-10-9(13)11-5-8-6-14-7(2)12-8/h6H,3-5H2,1-2H3,(H2,10,11,13).
What are the key properties of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propylthiourea?
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propylthiourea has a molecular weight of 229.37 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-propylthiourea is sourced from PubChem (CID 115587578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).