1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea

C16H14F2N6OS2 — CID 8618042

IUPAC1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
SMILESO=C(Cn1nnc2ccccc21)NNC(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C16H14F2N6OS2/c17-15(18)27-11-7-5-10(6-8-11)19-16(26)22-21-14(25)9-24-13-4-2-1-3-12(13)20-23-24/h1-8,15H,9H2,(H,21,25)(H2,19,22,26)
InChIKeyCBBXDBYAJMBSEH-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.76
Rot. Bonds5

About 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea

1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea (PubChem CID 8618042) has the molecular formula C16H14F2N6OS2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
PubChem CID8618042
Molecular FormulaC16H14F2N6OS2
Molecular Weight408.46 g/mol
Exact Mass408.06
IUPAC Name1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
SMILESO=C(Cn1nnc2ccccc21)NNC(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C16H14F2N6OS2/c17-15(18)27-11-7-5-10(6-8-11)19-16(26)22-21-14(25)9-24-13-4-2-1-3-12(13)20-23-24/h1-8,15H,9H2,(H,21,25)(H2,19,22,26)
InChIKeyCBBXDBYAJMBSEH-UHFFFAOYSA-N
XLogP2.76
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-phenylthiourea
CID 848903
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)thiourea
CID 990282
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-ethoxyphenyl)thiourea
CID 8618020
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea
CID 8627449
4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoic acid
CID 855546
2-(benzotriazol-1-yl)-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 857306
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8627557
methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate
CID 645249
N-[4-(difluoromethylsulfanyl)phenyl]-1-ethylbenzotriazole-5-carboxamide
CID 26499294
N-[4-(azepan-1-yl)phenyl]-2-(benzotriazol-1-yl)acetamide
CID 17421387
methyl N-[2-[[[2-(benzotriazol-1-yl)acetyl]amino]carbamoylamino]ethyl]carbamate
CID 166386173
2-(benzotriazol-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 162786952

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The IUPAC name of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea (CID 8618042) is 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea.
What is the SMILES notation for 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The canonical SMILES for 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea is O=C(Cn1nnc2ccccc21)NNC(=S)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The InChIKey is CBBXDBYAJMBSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N6OS2/c17-15(18)27-11-7-5-10(6-8-11)19-16(26)22-21-14(25)9-24-13-4-2-1-3-12(13)20-23-24/h1-8,15H,9H2,(H,21,25)(H2,19,22,26).
What are the key properties of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea has a molecular weight of 408.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea is sourced from PubChem (CID 8618042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).