1-[3-[1-(ethylamino)ethyl]phenyl]-3-(thiatriazol-5-yl)urea

C12H16N6OS — CID 114913975

IUPAC1-[3-[1-(ethylamino)ethyl]phenyl]-3-(thiatriazol-5-yl)urea
SMILESCCNC(C)c1cccc(NC(=O)Nc2nnns2)c1
InChIInChI=1S/C12H16N6OS/c1-3-13-8(2)9-5-4-6-10(7-9)14-11(19)15-12-16-17-18-20-12/h4-8,13H,3H2,1-2H3,(H2,14,15,16,18,19)
InChIKeyVCLJJJWVPXYEJO-UHFFFAOYSA-N
MW292.37 g/mol
LogP2.25
Rot. Bonds5

About 1-[3-[1-(ethylamino)ethyl]phenyl]-3-(thiatriazol-5-yl)urea

1-[3-[1-(ethylamino)ethyl]phenyl]-3-(thiatriazol-5-yl)urea (PubChem CID 114913975) has the molecular formula C12H16N6OS and a molecular weight of 292.37 g/mol. Its IUPAC name is 1-[3-[1-(ethylamino)ethyl]phenyl]-3-(thiatriazol-5-yl)urea.

Molecular Properties

Compound Name1-[3-[1-(ethylamino)ethyl]phenyl]-3-(thiatriazol-5-yl)urea
PubChem CID114913975
Molecular FormulaC12H16N6OS
Molecular Weight292.37 g/mol
Exact Mass292.11
IUPAC Name1-[3-[1-(ethylamino)ethyl]phenyl]-3-(thiatriazol-5-yl)urea
SMILESCCNC(C)c1cccc(NC(=O)Nc2nnns2)c1
InChIInChI=1S/C12H16N6OS/c1-3-13-8(2)9-5-4-6-10(7-9)14-11(19)15-12-16-17-18-20-12/h4-8,13H,3H2,1-2H3,(H2,14,15,16,18,19)
InChIKeyVCLJJJWVPXYEJO-UHFFFAOYSA-N
XLogP2.25
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[1-(ethylamino)ethyl]phenyl]-3-pentan-3-ylurea
CID 61340352
2-[[3-[1-(ethylamino)ethyl]phenyl]carbamoylamino]acetamide
CID 61339992
N-[3-[1-(ethylamino)ethyl]phenyl]-2-methylpropanamide
CID 43507815
1-[3-[1-(ethylamino)ethyl]phenyl]-3-(1H-imidazol-2-yl)urea
CID 63564699
N-[3-[1-(ethylamino)ethyl]phenyl]-2-methylbutanamide
CID 43507836
2-[[3-[1-(ethylamino)ethyl]phenyl]carbamoylamino]-N-methylpropanamide
CID 61466725
1-[3-[1-(ethylamino)ethyl]phenyl]-3-piperidin-1-ylurea
CID 83017066
1-[3-[1-(ethylamino)ethyl]phenyl]-3-(3,3,3-trifluoropropyl)urea
CID 63227876
1-(1-cyclopropylpropan-2-yl)-3-[3-[1-(ethylamino)ethyl]phenyl]urea
CID 63995585
N-[3-[1-(ethylamino)ethyl]phenyl]-6-methylpyridine-2-carboxamide
CID 43507835
1-[3-[1-(ethylamino)ethyl]phenyl]-3-(1H-imidazol-2-ylmethyl)urea
CID 64524358
N-[3-[1-(ethylamino)ethyl]phenyl]-1H-pyrazole-4-carboxamide
CID 55182293

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(ethylamino)ethyl]phenyl]-3-(thiatriazol-5-yl)urea?
The IUPAC name of 1-[3-[1-(ethylamino)ethyl]phenyl]-3-(thiatriazol-5-yl)urea (CID 114913975) is 1-[3-[1-(ethylamino)ethyl]phenyl]-3-(thiatriazol-5-yl)urea.
What is the SMILES notation for 1-[3-[1-(ethylamino)ethyl]phenyl]-3-(thiatriazol-5-yl)urea?
The canonical SMILES for 1-[3-[1-(ethylamino)ethyl]phenyl]-3-(thiatriazol-5-yl)urea is CCNC(C)c1cccc(NC(=O)Nc2nnns2)c1.
What is the InChIKey of 1-[3-[1-(ethylamino)ethyl]phenyl]-3-(thiatriazol-5-yl)urea?
The InChIKey is VCLJJJWVPXYEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6OS/c1-3-13-8(2)9-5-4-6-10(7-9)14-11(19)15-12-16-17-18-20-12/h4-8,13H,3H2,1-2H3,(H2,14,15,16,18,19).
What are the key properties of 1-[3-[1-(ethylamino)ethyl]phenyl]-3-(thiatriazol-5-yl)urea?
1-[3-[1-(ethylamino)ethyl]phenyl]-3-(thiatriazol-5-yl)urea has a molecular weight of 292.37 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(ethylamino)ethyl]phenyl]-3-(thiatriazol-5-yl)urea is sourced from PubChem (CID 114913975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).