(7H-purin-6-ylmethylideneamino)thiourea

C7H7N7S — CID 5272201

IUPAC(7H-purin-6-ylmethylideneamino)thiourea
SMILESNC(=S)NN=Cc1ncnc2nc[nH]c12
InChIInChI=1S/C7H7N7S/c8-7(15)14-13-1-4-5-6(11-2-9-4)12-3-10-5/h1-3H,(H3,8,14,15)(H,9,10,11,12)
InChIKeyVBUZPHKNRIWGHN-UHFFFAOYSA-N
MW221.25 g/mol
LogP-0.48
Rot. Bonds2

About (7H-purin-6-ylmethylideneamino)thiourea

(7H-purin-6-ylmethylideneamino)thiourea (PubChem CID 5272201) has the molecular formula C7H7N7S and a molecular weight of 221.25 g/mol. Its IUPAC name is (7H-purin-6-ylmethylideneamino)thiourea.

Molecular Properties

Compound Name(7H-purin-6-ylmethylideneamino)thiourea
PubChem CID5272201
Molecular FormulaC7H7N7S
Molecular Weight221.25 g/mol
Exact Mass221.05
IUPAC Name(7H-purin-6-ylmethylideneamino)thiourea
SMILESNC(=S)NN=Cc1ncnc2nc[nH]c12
InChIInChI=1S/C7H7N7S/c8-7(15)14-13-1-4-5-6(11-2-9-4)12-3-10-5/h1-3H,(H3,8,14,15)(H,9,10,11,12)
InChIKeyVBUZPHKNRIWGHN-UHFFFAOYSA-N
XLogP-0.48
TPSA104.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-(7H-purin-6-ylmethylidene)hydroxylamine
CID 137012777
[(3-amino-4-methyl-2-pyridinyl)methylideneamino]thiourea
CID 3035749
N-(7H-purin-6-yl)hydroxylamine
CID 21876
CID 67796265
CID 67796265
(1,8-naphthyridin-2-ylmethylideneamino)thiourea
CID 75146831
dicopper;dioxidanium;tetrakis(7H-purin-6-amine)
CID 5231973
[(Z)-pyridin-2-ylmethylideneamino]thiourea
CID 5354113
[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 6433252
6-chloro-7H-purine
CID 5359277
(7H-purin-6-ylamino)methanol
CID 86209273
bis(7H-purin-6-amine);sulfate
CID 23616791
[(4-chloroquinazolin-6-yl)methylideneamino]thiourea
CID 168536461

Frequently Asked Questions

What is the IUPAC name of (7H-purin-6-ylmethylideneamino)thiourea?
The IUPAC name of (7H-purin-6-ylmethylideneamino)thiourea (CID 5272201) is (7H-purin-6-ylmethylideneamino)thiourea.
What is the SMILES notation for (7H-purin-6-ylmethylideneamino)thiourea?
The canonical SMILES for (7H-purin-6-ylmethylideneamino)thiourea is NC(=S)NN=Cc1ncnc2nc[nH]c12.
What is the InChIKey of (7H-purin-6-ylmethylideneamino)thiourea?
The InChIKey is VBUZPHKNRIWGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N7S/c8-7(15)14-13-1-4-5-6(11-2-9-4)12-3-10-5/h1-3H,(H3,8,14,15)(H,9,10,11,12).
What are the key properties of (7H-purin-6-ylmethylideneamino)thiourea?
(7H-purin-6-ylmethylideneamino)thiourea has a molecular weight of 221.25 g/mol, XLogP of -0.48, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7H-purin-6-ylmethylideneamino)thiourea is sourced from PubChem (CID 5272201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).