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

C9H15N3S3 — CID 20557680

IUPAC1-methyl-3-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]thiourea
SMILESCNC(=S)NCCSCc1csnc1C
InChIInChI=1S/C9H15N3S3/c1-7-8(6-15-12-7)5-14-4-3-11-9(13)10-2/h6H,3-5H2,1-2H3,(H2,10,11,13)
InChIKeyZFPBCBGBHVHIID-UHFFFAOYSA-N
MW261.44 g/mol
LogP1.78
Rot. Bonds5

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

1-methyl-3-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]thiourea (PubChem CID 20557680) has the molecular formula C9H15N3S3 and a molecular weight of 261.44 g/mol. Its IUPAC name is 1-methyl-3-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]thiourea
PubChem CID20557680
Molecular FormulaC9H15N3S3
Molecular Weight261.44 g/mol
Exact Mass261.04
IUPAC Name1-methyl-3-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]thiourea
SMILESCNC(=S)NCCSCc1csnc1C
InChIInChI=1S/C9H15N3S3/c1-7-8(6-15-12-7)5-14-4-3-11-9(13)10-2/h6H,3-5H2,1-2H3,(H2,10,11,13)
InChIKeyZFPBCBGBHVHIID-UHFFFAOYSA-N
XLogP1.78
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.44
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]thiourea?
The IUPAC name of 1-methyl-3-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]thiourea (CID 20557680) is 1-methyl-3-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]thiourea.
What is the SMILES notation for 1-methyl-3-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]thiourea?
The canonical SMILES for 1-methyl-3-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]thiourea is CNC(=S)NCCSCc1csnc1C.
What is the InChIKey of 1-methyl-3-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]thiourea?
The InChIKey is ZFPBCBGBHVHIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S3/c1-7-8(6-15-12-7)5-14-4-3-11-9(13)10-2/h6H,3-5H2,1-2H3,(H2,10,11,13).
What are the key properties of 1-methyl-3-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]thiourea?
1-methyl-3-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]thiourea has a molecular weight of 261.44 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]thiourea is sourced from PubChem (CID 20557680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).