1-propan-2-yl-3-[4-(thiadiazol-4-yl)anilino]urea

C12H15N5OS — CID 590656

IUPAC1-propan-2-yl-3-[4-(thiadiazol-4-yl)anilino]urea
SMILESCC(C)NC(=O)NNc1ccc(-c2csnn2)cc1
InChIInChI=1S/C12H15N5OS/c1-8(2)13-12(18)16-14-10-5-3-9(4-6-10)11-7-19-17-15-11/h3-8,14H,1-2H3,(H2,13,16,18)
InChIKeyHITLTSPSHZLQNE-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.24
Rot. Bonds4

About 1-propan-2-yl-3-[4-(thiadiazol-4-yl)anilino]urea

1-propan-2-yl-3-[4-(thiadiazol-4-yl)anilino]urea (PubChem CID 590656) has the molecular formula C12H15N5OS and a molecular weight of 277.35 g/mol. Its IUPAC name is 1-propan-2-yl-3-[4-(thiadiazol-4-yl)anilino]urea.

Molecular Properties

Compound Name1-propan-2-yl-3-[4-(thiadiazol-4-yl)anilino]urea
PubChem CID590656
Molecular FormulaC12H15N5OS
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC Name1-propan-2-yl-3-[4-(thiadiazol-4-yl)anilino]urea
SMILESCC(C)NC(=O)NNc1ccc(-c2csnn2)cc1
InChIInChI=1S/C12H15N5OS/c1-8(2)13-12(18)16-14-10-5-3-9(4-6-10)11-7-19-17-15-11/h3-8,14H,1-2H3,(H2,13,16,18)
InChIKeyHITLTSPSHZLQNE-UHFFFAOYSA-N
XLogP2.24
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Hexyl-3-[4-(thiadiazol-4-yl)phenyl]urea
CID 42646083
N-[4-(thiadiazol-4-yl)phenyl]pyrrolidine-1-carboxamide
CID 47386684
1-Methyl-3-[[4-(thiadiazol-4-yl)phenyl]methyl]urea
CID 2739228
1-Methyl-3-[4-(thiadiazol-4-yl)anilino]urea
CID 2739316
1-(1-Methylpiperidin-4-yl)-3-[4-(thiadiazol-4-yl)phenyl]urea
CID 11666850
[4-(Thiadiazol-4-yl)phenyl]methylurea
CID 70245742
[4-(Thiadiazol-4-yl)phenyl]urea
CID 123562440
1-Propan-2-yl-1-[4-(thiadiazol-4-yl)anilino]urea
CID 22217008
1-Methyl-1-[4-(thiadiazol-4-yl)anilino]urea
CID 22302854
[4-[1-(Thiadiazol-4-ylmethylamino)ethyl]phenyl]urea
CID 43750032
1-(2-Methylpropyl)-3-[4-(thiadiazol-4-yl)phenyl]urea
CID 47386673
1-Propan-2-yl-3-[4-(thiadiazol-4-yl)phenyl]urea
CID 47386680

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[4-(thiadiazol-4-yl)anilino]urea?
The IUPAC name of 1-propan-2-yl-3-[4-(thiadiazol-4-yl)anilino]urea (CID 590656) is 1-propan-2-yl-3-[4-(thiadiazol-4-yl)anilino]urea.
What is the SMILES notation for 1-propan-2-yl-3-[4-(thiadiazol-4-yl)anilino]urea?
The canonical SMILES for 1-propan-2-yl-3-[4-(thiadiazol-4-yl)anilino]urea is CC(C)NC(=O)NNc1ccc(-c2csnn2)cc1.
What is the InChIKey of 1-propan-2-yl-3-[4-(thiadiazol-4-yl)anilino]urea?
The InChIKey is HITLTSPSHZLQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS/c1-8(2)13-12(18)16-14-10-5-3-9(4-6-10)11-7-19-17-15-11/h3-8,14H,1-2H3,(H2,13,16,18).
What are the key properties of 1-propan-2-yl-3-[4-(thiadiazol-4-yl)anilino]urea?
1-propan-2-yl-3-[4-(thiadiazol-4-yl)anilino]urea has a molecular weight of 277.35 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[4-(thiadiazol-4-yl)anilino]urea is sourced from PubChem (CID 590656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).