2-chloro-4-N-(4-isocyanothian-4-yl)pyrimidine-4,5-diamine

C10H12ClN5S — CID 171051459

IUPAC2-chloro-4-N-(4-isocyanothian-4-yl)pyrimidine-4,5-diamine
SMILES[C-]#[N+]C1(Nc2nc(Cl)ncc2N)CCSCC1
InChIInChI=1S/C10H12ClN5S/c1-13-10(2-4-17-5-3-10)16-8-7(12)6-14-9(11)15-8/h6H,2-5,12H2,(H,14,15,16)
InChIKeyXUTGPDKIORZZAA-UHFFFAOYSA-N
MW269.76 g/mol
LogP2.27
Rot. Bonds2

About 2-chloro-4-N-(4-isocyanothian-4-yl)pyrimidine-4,5-diamine

2-chloro-4-N-(4-isocyanothian-4-yl)pyrimidine-4,5-diamine (PubChem CID 171051459) has the molecular formula C10H12ClN5S and a molecular weight of 269.76 g/mol. Its IUPAC name is 2-chloro-4-N-(4-isocyanothian-4-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-chloro-4-N-(4-isocyanothian-4-yl)pyrimidine-4,5-diamine
PubChem CID171051459
Molecular FormulaC10H12ClN5S
Molecular Weight269.76 g/mol
Exact Mass269.05
IUPAC Name2-chloro-4-N-(4-isocyanothian-4-yl)pyrimidine-4,5-diamine
SMILES[C-]#[N+]C1(Nc2nc(Cl)ncc2N)CCSCC1
InChIInChI=1S/C10H12ClN5S/c1-13-10(2-4-17-5-3-10)16-8-7(12)6-14-9(11)15-8/h6H,2-5,12H2,(H,14,15,16)
InChIKeyXUTGPDKIORZZAA-UHFFFAOYSA-N
XLogP2.27
TPSA68.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-(4-isocyanothian-4-yl)pyrimidine-4,5-diamine?
The IUPAC name of 2-chloro-4-N-(4-isocyanothian-4-yl)pyrimidine-4,5-diamine (CID 171051459) is 2-chloro-4-N-(4-isocyanothian-4-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 2-chloro-4-N-(4-isocyanothian-4-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 2-chloro-4-N-(4-isocyanothian-4-yl)pyrimidine-4,5-diamine is [C-]#[N+]C1(Nc2nc(Cl)ncc2N)CCSCC1.
What is the InChIKey of 2-chloro-4-N-(4-isocyanothian-4-yl)pyrimidine-4,5-diamine?
The InChIKey is XUTGPDKIORZZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5S/c1-13-10(2-4-17-5-3-10)16-8-7(12)6-14-9(11)15-8/h6H,2-5,12H2,(H,14,15,16).
What are the key properties of 2-chloro-4-N-(4-isocyanothian-4-yl)pyrimidine-4,5-diamine?
2-chloro-4-N-(4-isocyanothian-4-yl)pyrimidine-4,5-diamine has a molecular weight of 269.76 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-(4-isocyanothian-4-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 171051459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).