1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea

C8H14N4S2 — CID 20557651

IUPAC1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea
SMILESCNC(=S)NCCNCc1cscn1
InChIInChI=1S/C8H14N4S2/c1-9-8(13)11-3-2-10-4-7-5-14-6-12-7/h5-6,10H,2-4H2,1H3,(H2,9,11,13)
InChIKeyDULRUYHCQGZTHK-UHFFFAOYSA-N
MW230.36 g/mol
LogP0.33
Rot. Bonds5

About 1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea

1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea (PubChem CID 20557651) has the molecular formula C8H14N4S2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea
PubChem CID20557651
Molecular FormulaC8H14N4S2
Molecular Weight230.36 g/mol
Exact Mass230.07
IUPAC Name1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea
SMILESCNC(=S)NCCNCc1cscn1
InChIInChI=1S/C8H14N4S2/c1-9-8(13)11-3-2-10-4-7-5-14-6-12-7/h5-6,10H,2-4H2,1H3,(H2,9,11,13)
InChIKeyDULRUYHCQGZTHK-UHFFFAOYSA-N
XLogP0.33
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea 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

ethyl N-[2-(1,3-thiazol-4-ylmethylamino)ethyl]carbamate
CID 115616332
N-(1,3-thiazol-4-ylmethyl)ethanamine;dihydrochloride
CID 75485215
1-methyl-3-(1,3-thiazol-4-ylmethyl)urea
CID 23548401
4-(1,3-thiazol-4-ylmethylamino)butan-1-ol
CID 106841033
1-propyl-3-[2-(1,3-thiazol-4-yl)ethyl]thiourea
CID 115731914
2-[2-(1,3-thiazol-4-ylmethylamino)ethyl]guanidine
CID 20567703
5-methyl-N-(1,3-thiazol-4-ylmethyl)hexan-1-amine
CID 79002634
3-fluoro-N-(1,3-thiazol-4-ylmethyl)propan-1-amine
CID 115732906
1-methyl-3-[2-(pyridin-4-ylmethylamino)ethyl]thiourea
CID 21441086
6-[(1,3-thiazol-4-ylmethylamino)methyl]pyridin-3-ol
CID 79794983
3-cyclopropyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine
CID 115639498
2,2-dimethyl-3-(1,3-thiazol-4-ylmethylamino)propan-1-ol
CID 81412166

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea?
The IUPAC name of 1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea (CID 20557651) is 1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea.
What is the SMILES notation for 1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea?
The canonical SMILES for 1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea is CNC(=S)NCCNCc1cscn1.
What is the InChIKey of 1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea?
The InChIKey is DULRUYHCQGZTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4S2/c1-9-8(13)11-3-2-10-4-7-5-14-6-12-7/h5-6,10H,2-4H2,1H3,(H2,9,11,13).
What are the key properties of 1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea?
1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea has a molecular weight of 230.36 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea is sourced from PubChem (CID 20557651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).