1-[2-[(2-chloro-1,3-thiazol-4-yl)-methylamino]ethyl]-3-methylthiourea

C8H13ClN4S2 — CID 54081741

IUPAC1-[2-[(2-chloro-1,3-thiazol-4-yl)-methylamino]ethyl]-3-methylthiourea
SMILESCNC(=S)NCCN(C)c1csc(Cl)n1
InChIInChI=1S/C8H13ClN4S2/c1-10-8(14)11-3-4-13(2)6-5-15-7(9)12-6/h5H,3-4H2,1-2H3,(H2,10,11,14)
InChIKeyMNPJUMVLQSLWJB-UHFFFAOYSA-N
MW264.81 g/mol
LogP1.33
Rot. Bonds4

About 1-[2-[(2-chloro-1,3-thiazol-4-yl)-methylamino]ethyl]-3-methylthiourea

1-[2-[(2-chloro-1,3-thiazol-4-yl)-methylamino]ethyl]-3-methylthiourea (PubChem CID 54081741) has the molecular formula C8H13ClN4S2 and a molecular weight of 264.81 g/mol. Its IUPAC name is 1-[2-[(2-chloro-1,3-thiazol-4-yl)-methylamino]ethyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-[(2-chloro-1,3-thiazol-4-yl)-methylamino]ethyl]-3-methylthiourea
PubChem CID54081741
Molecular FormulaC8H13ClN4S2
Molecular Weight264.81 g/mol
Exact Mass264.03
IUPAC Name1-[2-[(2-chloro-1,3-thiazol-4-yl)-methylamino]ethyl]-3-methylthiourea
SMILESCNC(=S)NCCN(C)c1csc(Cl)n1
InChIInChI=1S/C8H13ClN4S2/c1-10-8(14)11-3-4-13(2)6-5-15-7(9)12-6/h5H,3-4H2,1-2H3,(H2,10,11,14)
InChIKeyMNPJUMVLQSLWJB-UHFFFAOYSA-N
XLogP1.33
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.81
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloro-1,3-thiazol-4-yl)-methylamino]ethyl]-3-methylthiourea?
The IUPAC name of 1-[2-[(2-chloro-1,3-thiazol-4-yl)-methylamino]ethyl]-3-methylthiourea (CID 54081741) is 1-[2-[(2-chloro-1,3-thiazol-4-yl)-methylamino]ethyl]-3-methylthiourea.
What is the SMILES notation for 1-[2-[(2-chloro-1,3-thiazol-4-yl)-methylamino]ethyl]-3-methylthiourea?
The canonical SMILES for 1-[2-[(2-chloro-1,3-thiazol-4-yl)-methylamino]ethyl]-3-methylthiourea is CNC(=S)NCCN(C)c1csc(Cl)n1.
What is the InChIKey of 1-[2-[(2-chloro-1,3-thiazol-4-yl)-methylamino]ethyl]-3-methylthiourea?
The InChIKey is MNPJUMVLQSLWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN4S2/c1-10-8(14)11-3-4-13(2)6-5-15-7(9)12-6/h5H,3-4H2,1-2H3,(H2,10,11,14).
What are the key properties of 1-[2-[(2-chloro-1,3-thiazol-4-yl)-methylamino]ethyl]-3-methylthiourea?
1-[2-[(2-chloro-1,3-thiazol-4-yl)-methylamino]ethyl]-3-methylthiourea has a molecular weight of 264.81 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloro-1,3-thiazol-4-yl)-methylamino]ethyl]-3-methylthiourea is sourced from PubChem (CID 54081741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).