1-methyl-3-[3-(1,3-thiazol-2-ylamino)propylsulfanyl]urea

C8H14N4OS2 — CID 88761395

IUPAC1-methyl-3-[3-(1,3-thiazol-2-ylamino)propylsulfanyl]urea
SMILESCNC(=O)NSCCCNc1nccs1
InChIInChI=1S/C8H14N4OS2/c1-9-7(13)12-15-5-2-3-10-8-11-4-6-14-8/h4,6H,2-3,5H2,1H3,(H,10,11)(H2,9,12,13)
InChIKeyPCBRUEYBLZZXMP-UHFFFAOYSA-N
MW246.36 g/mol
LogP1.52
Rot. Bonds6

About 1-methyl-3-[3-(1,3-thiazol-2-ylamino)propylsulfanyl]urea

1-methyl-3-[3-(1,3-thiazol-2-ylamino)propylsulfanyl]urea (PubChem CID 88761395) has the molecular formula C8H14N4OS2 and a molecular weight of 246.36 g/mol. Its IUPAC name is 1-methyl-3-[3-(1,3-thiazol-2-ylamino)propylsulfanyl]urea.

Molecular Properties

Compound Name1-methyl-3-[3-(1,3-thiazol-2-ylamino)propylsulfanyl]urea
PubChem CID88761395
Molecular FormulaC8H14N4OS2
Molecular Weight246.36 g/mol
Exact Mass246.06
IUPAC Name1-methyl-3-[3-(1,3-thiazol-2-ylamino)propylsulfanyl]urea
SMILESCNC(=O)NSCCCNc1nccs1
InChIInChI=1S/C8H14N4OS2/c1-9-7(13)12-15-5-2-3-10-8-11-4-6-14-8/h4,6H,2-3,5H2,1H3,(H,10,11)(H2,9,12,13)
InChIKeyPCBRUEYBLZZXMP-UHFFFAOYSA-N
XLogP1.52
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(1,3-thiazol-2-ylamino)propanoate
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CID 107318090
N,2,2-trimethyl-3-(1,3-thiazol-2-ylamino)propanamide
CID 106278316
N-(3-pyrazol-1-ylpropyl)-1,3-thiazol-2-amine
CID 115579999
1-methyl-3-(1,3-thiazol-2-ylmethyl)urea
CID 23548411
N-methyl-2-(1,3-thiazol-2-ylamino)ethanesulfonamide
CID 106337764
N-(4,4-dimethylhexyl)-1,3-thiazol-2-amine
CID 170098031
tert-butyl N-[2-(1,3-thiazol-2-ylamino)ethyl]carbamate
CID 115595638
2-(1,3-thiazol-2-ylamino)ethanethiol
CID 88739405
CID 59694819
CID 59694819
N-(2-thiophen-2-ylethyl)-1,3-thiazol-2-amine
CID 29276059

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(1,3-thiazol-2-ylamino)propylsulfanyl]urea?
The IUPAC name of 1-methyl-3-[3-(1,3-thiazol-2-ylamino)propylsulfanyl]urea (CID 88761395) is 1-methyl-3-[3-(1,3-thiazol-2-ylamino)propylsulfanyl]urea.
What is the SMILES notation for 1-methyl-3-[3-(1,3-thiazol-2-ylamino)propylsulfanyl]urea?
The canonical SMILES for 1-methyl-3-[3-(1,3-thiazol-2-ylamino)propylsulfanyl]urea is CNC(=O)NSCCCNc1nccs1.
What is the InChIKey of 1-methyl-3-[3-(1,3-thiazol-2-ylamino)propylsulfanyl]urea?
The InChIKey is PCBRUEYBLZZXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS2/c1-9-7(13)12-15-5-2-3-10-8-11-4-6-14-8/h4,6H,2-3,5H2,1H3,(H,10,11)(H2,9,12,13).
What are the key properties of 1-methyl-3-[3-(1,3-thiazol-2-ylamino)propylsulfanyl]urea?
1-methyl-3-[3-(1,3-thiazol-2-ylamino)propylsulfanyl]urea has a molecular weight of 246.36 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(1,3-thiazol-2-ylamino)propylsulfanyl]urea is sourced from PubChem (CID 88761395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).