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

C11H20N4OS2 — CID 13121954

IUPAC1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-methylurea
SMILESCNC(=O)NCCSCc1csc(CN(C)C)n1
InChIInChI=1S/C11H20N4OS2/c1-12-11(16)13-4-5-17-7-9-8-18-10(14-9)6-15(2)3/h8H,4-7H2,1-3H3,(H2,12,13,16)
InChIKeySBKBNSHDHDTRKI-UHFFFAOYSA-N
MW288.44 g/mol
LogP1.37
Rot. Bonds7

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

1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-methylurea (PubChem CID 13121954) has the molecular formula C11H20N4OS2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-methylurea
PubChem CID13121954
Molecular FormulaC11H20N4OS2
Molecular Weight288.44 g/mol
Exact Mass288.11
IUPAC Name1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-methylurea
SMILESCNC(=O)NCCSCc1csc(CN(C)C)n1
InChIInChI=1S/C11H20N4OS2/c1-12-11(16)13-4-5-17-7-9-8-18-10(14-9)6-15(2)3/h8H,4-7H2,1-3H3,(H2,12,13,16)
InChIKeySBKBNSHDHDTRKI-UHFFFAOYSA-N
XLogP1.37
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-methylurea?
The IUPAC name of 1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-methylurea (CID 13121954) is 1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-methylurea.
What is the SMILES notation for 1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-methylurea?
The canonical SMILES for 1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-methylurea is CNC(=O)NCCSCc1csc(CN(C)C)n1.
What is the InChIKey of 1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-methylurea?
The InChIKey is SBKBNSHDHDTRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS2/c1-12-11(16)13-4-5-17-7-9-8-18-10(14-9)6-15(2)3/h8H,4-7H2,1-3H3,(H2,12,13,16).
What are the key properties of 1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-methylurea?
1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-methylurea has a molecular weight of 288.44 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-methylurea is sourced from PubChem (CID 13121954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).