1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea

C17H37N9S2 — CID 88871351

IUPAC1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
SMILESCNC(=S)N/N=C(C)/C(C)=N/NC(=S)NCCCNCCCCNCCCN
InChIInChI=1S/C17H37N9S2/c1-14(23-25-16(27)19-3)15(2)24-26-17(28)22-13-7-12-21-10-5-4-9-20-11-6-8-18/h20-21H,4-13,18H2,1-3H3,(H2,19,25,27)(H2,22,26,28)/b23-14+,24-15+
InChIKeyUTIOCDFYMSPEFK-OZEVPFDHSA-N
MW431.68 g/mol
LogP-0.01
Rot. Bonds15

About 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea

1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea (PubChem CID 88871351) has the molecular formula C17H37N9S2 and a molecular weight of 431.68 g/mol. Its IUPAC name is 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea.

Molecular Properties

Compound Name1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
PubChem CID88871351
Molecular FormulaC17H37N9S2
Molecular Weight431.68 g/mol
Exact Mass431.26
IUPAC Name1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
SMILESCNC(=S)N/N=C(C)/C(C)=N/NC(=S)NCCCNCCCCNCCCN
InChIInChI=1S/C17H37N9S2/c1-14(23-25-16(27)19-3)15(2)24-26-17(28)22-13-7-12-21-10-5-4-9-20-11-6-8-18/h20-21H,4-13,18H2,1-3H3,(H2,19,25,27)(H2,22,26,28)/b23-14+,24-15+
InChIKeyUTIOCDFYMSPEFK-OZEVPFDHSA-N
XLogP-0.01
TPSA122.92 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.68
LogP ≤ 5-0.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea?
The IUPAC name of 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea (CID 88871351) is 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea.
What is the SMILES notation for 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea?
The canonical SMILES for 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea is CNC(=S)N/N=C(C)/C(C)=N/NC(=S)NCCCNCCCCNCCCN.
What is the InChIKey of 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea?
The InChIKey is UTIOCDFYMSPEFK-OZEVPFDHSA-N. The full InChI is InChI=1S/C17H37N9S2/c1-14(23-25-16(27)19-3)15(2)24-26-17(28)22-13-7-12-21-10-5-4-9-20-11-6-8-18/h20-21H,4-13,18H2,1-3H3,(H2,19,25,27)(H2,22,26,28)/b23-14+,24-15+.
What are the key properties of 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea?
1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea has a molecular weight of 431.68 g/mol, XLogP of -0.01, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea is sourced from PubChem (CID 88871351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).