1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine

C19H28N4S — CID 111545883

IUPAC1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
SMILESC/N=C(\NCCc1nc(C(C)(C)C)cs1)NC(C)c1ccccc1
InChIInChI=1S/C19H28N4S/c1-14(15-9-7-6-8-10-15)22-18(20-5)21-12-11-17-23-16(13-24-17)19(2,3)4/h6-10,13-14H,11-12H2,1-5H3,(H2,20,21,22)
InChIKeyKIOOPTRACNXEAH-UHFFFAOYSA-N
MW344.53 g/mol
LogP3.91
Rot. Bonds5

About 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine

1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine (PubChem CID 111545883) has the molecular formula C19H28N4S and a molecular weight of 344.53 g/mol. Its IUPAC name is 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
PubChem CID111545883
Molecular FormulaC19H28N4S
Molecular Weight344.53 g/mol
Exact Mass344.20
IUPAC Name1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
SMILESC/N=C(\NCCc1nc(C(C)(C)C)cs1)NC(C)c1ccccc1
InChIInChI=1S/C19H28N4S/c1-14(15-9-7-6-8-10-15)22-18(20-5)21-12-11-17-23-16(13-24-17)19(2,3)4/h6-10,13-14H,11-12H2,1-5H3,(H2,20,21,22)
InChIKeyKIOOPTRACNXEAH-UHFFFAOYSA-N
XLogP3.91
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.53
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 111545723
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 111545722
1-butan-2-yl-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111545331
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111834894
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111837299
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111837127
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111835513
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111835986
1-(3-anilinopropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688672
2-methyl-1-(1-phenylethyl)-3-propylguanidine
CID 110949022
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111836197
N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 111546887

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine?
The IUPAC name of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine (CID 111545883) is 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine.
What is the SMILES notation for 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine?
The canonical SMILES for 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine is C/N=C(\NCCc1nc(C(C)(C)C)cs1)NC(C)c1ccccc1.
What is the InChIKey of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine?
The InChIKey is KIOOPTRACNXEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4S/c1-14(15-9-7-6-8-10-15)22-18(20-5)21-12-11-17-23-16(13-24-17)19(2,3)4/h6-10,13-14H,11-12H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine?
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine has a molecular weight of 344.53 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine is sourced from PubChem (CID 111545883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).