1-ethyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)thiourea

C13H17N5S2 — CID 863539

IUPAC1-ethyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)thiourea
SMILESCCNC(=S)NNc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C13H17N5S2/c1-2-14-13(19)18-17-11-10-8-5-3-4-6-9(8)20-12(10)16-7-15-11/h7H,2-6H2,1H3,(H2,14,18,19)(H,15,16,17)
InChIKeyFQGUQAQFDWPYPI-UHFFFAOYSA-N
MW307.45 g/mol
LogP2.38
Rot. Bonds3

About 1-ethyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)thiourea

1-ethyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)thiourea (PubChem CID 863539) has the molecular formula C13H17N5S2 and a molecular weight of 307.45 g/mol. Its IUPAC name is 1-ethyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)thiourea.

Molecular Properties

Compound Name1-ethyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)thiourea
PubChem CID863539
Molecular FormulaC13H17N5S2
Molecular Weight307.45 g/mol
Exact Mass307.09
IUPAC Name1-ethyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)thiourea
SMILESCCNC(=S)NNc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C13H17N5S2/c1-2-14-13(19)18-17-11-10-8-5-3-4-6-9(8)20-12(10)16-7-15-11/h7H,2-6H2,1H3,(H2,14,18,19)(H,15,16,17)
InChIKeyFQGUQAQFDWPYPI-UHFFFAOYSA-N
XLogP2.38
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.45
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide
CID 10569093
4-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 110172539
N-ethyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2704385
N-(2-methylpropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 4689752
methyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate
CID 23824989
1-(4-methoxyphenyl)-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)thiourea
CID 10785411
1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propan-2-ol
CID 2926596
dimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium
CID 4006009
N,N-diethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzamide
CID 2456543
N-prop-2-ynyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9251866
N-[(2S)-pentan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 7831257
1-pyridin-2-yl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine
CID 46861687

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)thiourea?
The IUPAC name of 1-ethyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)thiourea (CID 863539) is 1-ethyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)thiourea.
What is the SMILES notation for 1-ethyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)thiourea?
The canonical SMILES for 1-ethyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)thiourea is CCNC(=S)NNc1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of 1-ethyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)thiourea?
The InChIKey is FQGUQAQFDWPYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5S2/c1-2-14-13(19)18-17-11-10-8-5-3-4-6-9(8)20-12(10)16-7-15-11/h7H,2-6H2,1H3,(H2,14,18,19)(H,15,16,17).
What are the key properties of 1-ethyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)thiourea?
1-ethyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)thiourea has a molecular weight of 307.45 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)thiourea is sourced from PubChem (CID 863539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).