1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(1-thiophen-2-ylpropan-2-yl)guanidine

C20H27N5S — CID 172830609

IUPAC1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(1-thiophen-2-ylpropan-2-yl)guanidine
SMILESCC(Cc1cccs1)N/C(=N/C[C@H](Cc1ccccc1)N(C)C)NC#N
InChIInChI=1S/C20H27N5S/c1-16(12-19-10-7-11-26-19)24-20(23-15-21)22-14-18(25(2)3)13-17-8-5-4-6-9-17/h4-11,16,18H,12-14H2,1-3H3,(H2,22,23,24)/t16?,18-/m0/s1
InChIKeyVLQQDOQKBWDPMS-DAFXYXGESA-N
MW369.54 g/mol
LogP2.87
Rot. Bonds8

About 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(1-thiophen-2-ylpropan-2-yl)guanidine

1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(1-thiophen-2-ylpropan-2-yl)guanidine (PubChem CID 172830609) has the molecular formula C20H27N5S and a molecular weight of 369.54 g/mol. Its IUPAC name is 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(1-thiophen-2-ylpropan-2-yl)guanidine.

Molecular Properties

Compound Name1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(1-thiophen-2-ylpropan-2-yl)guanidine
PubChem CID172830609
Molecular FormulaC20H27N5S
Molecular Weight369.54 g/mol
Exact Mass369.20
IUPAC Name1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(1-thiophen-2-ylpropan-2-yl)guanidine
SMILESCC(Cc1cccs1)N/C(=N/C[C@H](Cc1ccccc1)N(C)C)NC#N
InChIInChI=1S/C20H27N5S/c1-16(12-19-10-7-11-26-19)24-20(23-15-21)22-14-18(25(2)3)13-17-8-5-4-6-9-17/h4-11,16,18H,12-14H2,1-3H3,(H2,22,23,24)/t16?,18-/m0/s1
InChIKeyVLQQDOQKBWDPMS-DAFXYXGESA-N
XLogP2.87
TPSA63.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.54
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(1-thiophen-2-ylpropan-2-yl)guanidine?
The IUPAC name of 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(1-thiophen-2-ylpropan-2-yl)guanidine (CID 172830609) is 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(1-thiophen-2-ylpropan-2-yl)guanidine.
What is the SMILES notation for 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(1-thiophen-2-ylpropan-2-yl)guanidine?
The canonical SMILES for 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(1-thiophen-2-ylpropan-2-yl)guanidine is CC(Cc1cccs1)N/C(=N/C[C@H](Cc1ccccc1)N(C)C)NC#N.
What is the InChIKey of 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(1-thiophen-2-ylpropan-2-yl)guanidine?
The InChIKey is VLQQDOQKBWDPMS-DAFXYXGESA-N. The full InChI is InChI=1S/C20H27N5S/c1-16(12-19-10-7-11-26-19)24-20(23-15-21)22-14-18(25(2)3)13-17-8-5-4-6-9-17/h4-11,16,18H,12-14H2,1-3H3,(H2,22,23,24)/t16?,18-/m0/s1.
What are the key properties of 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(1-thiophen-2-ylpropan-2-yl)guanidine?
1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(1-thiophen-2-ylpropan-2-yl)guanidine has a molecular weight of 369.54 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(1-thiophen-2-ylpropan-2-yl)guanidine is sourced from PubChem (CID 172830609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).