2-[6-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-2-yl]guanidine

C16H21N5S — CID 142941508

IUPAC2-[6-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-2-yl]guanidine
SMILESCCc1ccccc1C1CCc2nc(N=C(N)N)sc2CN1
InChIInChI=1S/C16H21N5S/c1-2-10-5-3-4-6-11(10)12-7-8-13-14(9-19-12)22-16(20-13)21-15(17)18/h3-6,12,19H,2,7-9H2,1H3,(H4,17,18,20,21)
InChIKeyKKEIPTAJJUEKGT-UHFFFAOYSA-N
MW315.45 g/mol
LogP2.39
Rot. Bonds3

About 2-[6-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-2-yl]guanidine

2-[6-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-2-yl]guanidine (PubChem CID 142941508) has the molecular formula C16H21N5S and a molecular weight of 315.45 g/mol. Its IUPAC name is 2-[6-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-2-yl]guanidine.

Molecular Properties

Compound Name2-[6-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-2-yl]guanidine
PubChem CID142941508
Molecular FormulaC16H21N5S
Molecular Weight315.45 g/mol
Exact Mass315.15
IUPAC Name2-[6-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-2-yl]guanidine
SMILESCCc1ccccc1C1CCc2nc(N=C(N)N)sc2CN1
InChIInChI=1S/C16H21N5S/c1-2-10-5-3-4-6-11(10)12-7-8-13-14(9-19-12)22-16(20-13)21-15(17)18/h3-6,12,19H,2,7-9H2,1H3,(H4,17,18,20,21)
InChIKeyKKEIPTAJJUEKGT-UHFFFAOYSA-N
XLogP2.39
TPSA89.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(2S)-2-phenylpropyl]thiourea
CID 164608941
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(1R)-1-phenylethyl]urea
CID 164609729
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-benzhydrylthiourea
CID 164610289
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(1S)-1-phenylethyl]thiourea
CID 164611807
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(2R)-2-phenylpropyl]thiourea
CID 164612760
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-1-phenylpropyl)urea
CID 164614841
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(1R)-1-phenylethyl]thiourea
CID 164616851
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(1-phenylpropyl)urea
CID 164620678
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(1S)-1-phenylethyl]urea
CID 164622330
5-Thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine
CID 10172206
4H-Benzo(5,6)cyclohepta(1,2-d)thiazole, 9,10-dihydro-4-(3-(dimethylamino)propylidene)-2-methyl-, monohydrochloride, (Z)-
CID 6434476
4H-Benzo(5,6)cyclohepta(1,2-d)thiazole, 9,10-dihydro-4-(3-(dimethylamino)propylidene)-2-methyl-, monohydrochloride, (E)-
CID 6434478

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-2-yl]guanidine?
The IUPAC name of 2-[6-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-2-yl]guanidine (CID 142941508) is 2-[6-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-2-yl]guanidine.
What is the SMILES notation for 2-[6-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-2-yl]guanidine?
The canonical SMILES for 2-[6-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-2-yl]guanidine is CCc1ccccc1C1CCc2nc(N=C(N)N)sc2CN1.
What is the InChIKey of 2-[6-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-2-yl]guanidine?
The InChIKey is KKEIPTAJJUEKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5S/c1-2-10-5-3-4-6-11(10)12-7-8-13-14(9-19-12)22-16(20-13)21-15(17)18/h3-6,12,19H,2,7-9H2,1H3,(H4,17,18,20,21).
What are the key properties of 2-[6-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-2-yl]guanidine?
2-[6-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-2-yl]guanidine has a molecular weight of 315.45 g/mol, XLogP of 2.39, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-2-yl]guanidine is sourced from PubChem (CID 142941508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).