1,1-diethyl-3-(4-methyl-1,3-thiazol-2-yl)thiourea

C9H15N3S2 — CID 71346775

IUPAC1,1-diethyl-3-(4-methyl-1,3-thiazol-2-yl)thiourea
SMILESCCN(CC)C(=S)Nc1nc(C)cs1
InChIInChI=1S/C9H15N3S2/c1-4-12(5-2)9(13)11-8-10-7(3)6-14-8/h6H,4-5H2,1-3H3,(H,10,11,13)
InChIKeyMGTWKELPVOVVKW-UHFFFAOYSA-N
MW229.37 g/mol
LogP2.49
Rot. Bonds3

About 1,1-diethyl-3-(4-methyl-1,3-thiazol-2-yl)thiourea

1,1-diethyl-3-(4-methyl-1,3-thiazol-2-yl)thiourea (PubChem CID 71346775) has the molecular formula C9H15N3S2 and a molecular weight of 229.37 g/mol. Its IUPAC name is 1,1-diethyl-3-(4-methyl-1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1,1-diethyl-3-(4-methyl-1,3-thiazol-2-yl)thiourea
PubChem CID71346775
Molecular FormulaC9H15N3S2
Molecular Weight229.37 g/mol
Exact Mass229.07
IUPAC Name1,1-diethyl-3-(4-methyl-1,3-thiazol-2-yl)thiourea
SMILESCCN(CC)C(=S)Nc1nc(C)cs1
InChIInChI=1S/C9H15N3S2/c1-4-12(5-2)9(13)11-8-10-7(3)6-14-8/h6H,4-5H2,1-3H3,(H,10,11,13)
InChIKeyMGTWKELPVOVVKW-UHFFFAOYSA-N
XLogP2.49
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N',N'-diethyl-N-(4-methyl-1,3-thiazol-2-yl)but-2-enediamide
CID 134355236
N-but-1-en-2-yl-4-methyl-1,3-thiazol-2-amine
CID 143219877
3-amino-N-(4-methyl-1,3-thiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120468
N-ethyl-4-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 814196
2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl-propylamino]acetic acid
CID 61196097
ethane;N-(4-methyl-1,3-thiazol-2-yl)cyclohexanecarboxamide
CID 143608697
1-ethyl-1-[(3-fluorophenyl)methyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 47194248
2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 47123357
methyl N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]carbamate
CID 47299980
trans-(1S,3S)-1-N,3-N-bis(4-methyl-1,3-thiazol-2-yl)cyclohexane-1,3-dicarboxamide
CID 52526965
N-ethyl-2-(4-methoxyphenyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]acetamide
CID 814209
2-[ethyl-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]-2-methylpropanoic acid
CID 55123515

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-(4-methyl-1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1,1-diethyl-3-(4-methyl-1,3-thiazol-2-yl)thiourea (CID 71346775) is 1,1-diethyl-3-(4-methyl-1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1,1-diethyl-3-(4-methyl-1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1,1-diethyl-3-(4-methyl-1,3-thiazol-2-yl)thiourea is CCN(CC)C(=S)Nc1nc(C)cs1.
What is the InChIKey of 1,1-diethyl-3-(4-methyl-1,3-thiazol-2-yl)thiourea?
The InChIKey is MGTWKELPVOVVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S2/c1-4-12(5-2)9(13)11-8-10-7(3)6-14-8/h6H,4-5H2,1-3H3,(H,10,11,13).
What are the key properties of 1,1-diethyl-3-(4-methyl-1,3-thiazol-2-yl)thiourea?
1,1-diethyl-3-(4-methyl-1,3-thiazol-2-yl)thiourea has a molecular weight of 229.37 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-(4-methyl-1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 71346775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).