1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea

C8H13ClN6S — CID 71444417

IUPAC1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1nc(Cl)nc(N(C)C)n1
InChIInChI=1S/C8H13ClN6S/c1-4-10-8(16)14-6-11-5(9)12-7(13-6)15(2)3/h4H2,1-3H3,(H2,10,11,12,13,14,16)
InChIKeyJBUVAZADXLOWDT-UHFFFAOYSA-N
MW260.75 g/mol
LogP0.90
Rot. Bonds3

About 1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea

1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea (PubChem CID 71444417) has the molecular formula C8H13ClN6S and a molecular weight of 260.75 g/mol. Its IUPAC name is 1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea
PubChem CID71444417
Molecular FormulaC8H13ClN6S
Molecular Weight260.75 g/mol
Exact Mass260.06
IUPAC Name1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1nc(Cl)nc(N(C)C)n1
InChIInChI=1S/C8H13ClN6S/c1-4-10-8(16)14-6-11-5(9)12-7(13-6)15(2)3/h4H2,1-3H3,(H2,10,11,12,13,14,16)
InChIKeyJBUVAZADXLOWDT-UHFFFAOYSA-N
XLogP0.90
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]thiourea
CID 71444419
6-chloro-4-N-(4-ethylphenyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 62868831
1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-propan-2-ylthiourea
CID 3032476
6-chloro-2-N,2-N-dimethyl-4-N-(2-methylpropyl)-1,3,5-triazine-2,4-diamine
CID 62869363
2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]-N-ethylacetamide
CID 80805489
1-[4-chloro-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-ethylthiourea
CID 100774436
6-chloro-4-N-(2-ethoxyethyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 62865096
6-chloro-2-N,2-N-dimethyl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
CID 3132066
3-[[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclobutan-1-ol
CID 66006832
6-chloro-4-N-(2,2-dimethoxyethyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 106197149
6-chloro-2-N,2-N-dimethyl-4-N-(2-methyl-2-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine
CID 79557079
1-[4-ethoxy-6-(ethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea
CID 71383356

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea?
The IUPAC name of 1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea (CID 71444417) is 1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea.
What is the SMILES notation for 1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea?
The canonical SMILES for 1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea is CCNC(=S)Nc1nc(Cl)nc(N(C)C)n1.
What is the InChIKey of 1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea?
The InChIKey is JBUVAZADXLOWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN6S/c1-4-10-8(16)14-6-11-5(9)12-7(13-6)15(2)3/h4H2,1-3H3,(H2,10,11,12,13,14,16).
What are the key properties of 1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea?
1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea has a molecular weight of 260.75 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-ethylthiourea is sourced from PubChem (CID 71444417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).