1,3-diamino-1-[3-chloro-2-[(3-chloro-1H-pyrazol-5-yl)methylsulfanyl]phenyl]urea

C11H12Cl2N6OS — CID 144838541

IUPAC1,3-diamino-1-[3-chloro-2-[(3-chloro-1H-pyrazol-5-yl)methylsulfanyl]phenyl]urea
SMILESNNC(=O)N(N)c1cccc(Cl)c1SCc1cc(Cl)n[nH]1
InChIInChI=1S/C11H12Cl2N6OS/c12-7-2-1-3-8(19(15)11(20)16-14)10(7)21-5-6-4-9(13)18-17-6/h1-4H,5,14-15H2,(H,16,20)(H,17,18)
InChIKeyDPYTZMABCVKTDG-UHFFFAOYSA-N
MW347.23 g/mol
LogP2.27
Rot. Bonds4

About 1,3-diamino-1-[3-chloro-2-[(3-chloro-1H-pyrazol-5-yl)methylsulfanyl]phenyl]urea

1,3-diamino-1-[3-chloro-2-[(3-chloro-1H-pyrazol-5-yl)methylsulfanyl]phenyl]urea (PubChem CID 144838541) has the molecular formula C11H12Cl2N6OS and a molecular weight of 347.23 g/mol. Its IUPAC name is 1,3-diamino-1-[3-chloro-2-[(3-chloro-1H-pyrazol-5-yl)methylsulfanyl]phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[3-chloro-2-[(3-chloro-1H-pyrazol-5-yl)methylsulfanyl]phenyl]urea
PubChem CID144838541
Molecular FormulaC11H12Cl2N6OS
Molecular Weight347.23 g/mol
Exact Mass346.02
IUPAC Name1,3-diamino-1-[3-chloro-2-[(3-chloro-1H-pyrazol-5-yl)methylsulfanyl]phenyl]urea
SMILESNNC(=O)N(N)c1cccc(Cl)c1SCc1cc(Cl)n[nH]1
InChIInChI=1S/C11H12Cl2N6OS/c12-7-2-1-3-8(19(15)11(20)16-14)10(7)21-5-6-4-9(13)18-17-6/h1-4H,5,14-15H2,(H,16,20)(H,17,18)
InChIKeyDPYTZMABCVKTDG-UHFFFAOYSA-N
XLogP2.27
TPSA113.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[3-chloro-2-[(3-chloro-1H-pyrazol-5-yl)methylsulfanyl]phenyl]urea?
The IUPAC name of 1,3-diamino-1-[3-chloro-2-[(3-chloro-1H-pyrazol-5-yl)methylsulfanyl]phenyl]urea (CID 144838541) is 1,3-diamino-1-[3-chloro-2-[(3-chloro-1H-pyrazol-5-yl)methylsulfanyl]phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[3-chloro-2-[(3-chloro-1H-pyrazol-5-yl)methylsulfanyl]phenyl]urea?
The canonical SMILES for 1,3-diamino-1-[3-chloro-2-[(3-chloro-1H-pyrazol-5-yl)methylsulfanyl]phenyl]urea is NNC(=O)N(N)c1cccc(Cl)c1SCc1cc(Cl)n[nH]1.
What is the InChIKey of 1,3-diamino-1-[3-chloro-2-[(3-chloro-1H-pyrazol-5-yl)methylsulfanyl]phenyl]urea?
The InChIKey is DPYTZMABCVKTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N6OS/c12-7-2-1-3-8(19(15)11(20)16-14)10(7)21-5-6-4-9(13)18-17-6/h1-4H,5,14-15H2,(H,16,20)(H,17,18).
What are the key properties of 1,3-diamino-1-[3-chloro-2-[(3-chloro-1H-pyrazol-5-yl)methylsulfanyl]phenyl]urea?
1,3-diamino-1-[3-chloro-2-[(3-chloro-1H-pyrazol-5-yl)methylsulfanyl]phenyl]urea has a molecular weight of 347.23 g/mol, XLogP of 2.27, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-chloro-2-[(3-chloro-1H-pyrazol-5-yl)methylsulfanyl]phenyl]urea is sourced from PubChem (CID 144838541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).