1-[(Z)-4-methylpentan-2-ylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea

C9H15N5OS2 — CID 71716867

IUPAC1-[(Z)-4-methylpentan-2-ylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
SMILESC/C(CC(C)C)=N/NC(=O)Nc1n[nH]c(=S)s1
InChIInChI=1S/C9H15N5OS2/c1-5(2)4-6(3)11-12-7(15)10-8-13-14-9(16)17-8/h5H,4H2,1-3H3,(H,14,16)(H2,10,12,13,15)/b11-6-
InChIKeySGTLBLSHYXLNHB-WDZFZDKYSA-N
MW273.39 g/mol
LogP2.74
Rot. Bonds4

About 1-[(Z)-4-methylpentan-2-ylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea

1-[(Z)-4-methylpentan-2-ylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea (PubChem CID 71716867) has the molecular formula C9H15N5OS2 and a molecular weight of 273.39 g/mol. Its IUPAC name is 1-[(Z)-4-methylpentan-2-ylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-[(Z)-4-methylpentan-2-ylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
PubChem CID71716867
Molecular FormulaC9H15N5OS2
Molecular Weight273.39 g/mol
Exact Mass273.07
IUPAC Name1-[(Z)-4-methylpentan-2-ylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
SMILESC/C(CC(C)C)=N/NC(=O)Nc1n[nH]c(=S)s1
InChIInChI=1S/C9H15N5OS2/c1-5(2)4-6(3)11-12-7(15)10-8-13-14-9(16)17-8/h5H,4H2,1-3H3,(H,14,16)(H2,10,12,13,15)/b11-6-
InChIKeySGTLBLSHYXLNHB-WDZFZDKYSA-N
XLogP2.74
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.39
LogP ≤ 52.74
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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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-methylpentan-2-ylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-[(Z)-4-methylpentan-2-ylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea (CID 71716867) is 1-[(Z)-4-methylpentan-2-ylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-[(Z)-4-methylpentan-2-ylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-[(Z)-4-methylpentan-2-ylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea is C/C(CC(C)C)=N/NC(=O)Nc1n[nH]c(=S)s1.
What is the InChIKey of 1-[(Z)-4-methylpentan-2-ylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The InChIKey is SGTLBLSHYXLNHB-WDZFZDKYSA-N. The full InChI is InChI=1S/C9H15N5OS2/c1-5(2)4-6(3)11-12-7(15)10-8-13-14-9(16)17-8/h5H,4H2,1-3H3,(H,14,16)(H2,10,12,13,15)/b11-6-.
What are the key properties of 1-[(Z)-4-methylpentan-2-ylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
1-[(Z)-4-methylpentan-2-ylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea has a molecular weight of 273.39 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-methylpentan-2-ylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 71716867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).