1-(butylamino)-3-iminothiourea

C5H12N4S — CID 157432028

IUPAC1-(butylamino)-3-iminothiourea
SMILES[H]/N=N/C(=S)NNCCCC
InChIInChI=1S/C5H12N4S/c1-2-3-4-7-9-5(10)8-6/h6-7H,2-4H2,1H3,(H,9,10)/b8-6+
InChIKeyBQQPRGOZCLLSFK-SOFGYWHQSA-N
MW160.25 g/mol
LogP1.20
Rot. Bonds4

About 1-(butylamino)-3-iminothiourea

1-(butylamino)-3-iminothiourea (PubChem CID 157432028) has the molecular formula C5H12N4S and a molecular weight of 160.25 g/mol. Its IUPAC name is 1-(butylamino)-3-iminothiourea.

Molecular Properties

Compound Name1-(butylamino)-3-iminothiourea
PubChem CID157432028
Molecular FormulaC5H12N4S
Molecular Weight160.25 g/mol
Exact Mass160.08
IUPAC Name1-(butylamino)-3-iminothiourea
SMILES[H]/N=N/C(=S)NNCCCC
InChIInChI=1S/C5H12N4S/c1-2-3-4-7-9-5(10)8-6/h6-7H,2-4H2,1H3,(H,9,10)/b8-6+
InChIKeyBQQPRGOZCLLSFK-SOFGYWHQSA-N
XLogP1.20
TPSA60.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.25
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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6-Propyl-1,2,4,5-tetrazinane-3-thione
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N'-butylethanethiohydrazide
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1-(pentylamino)-2H-tetrazole-5-thione
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(Pentylamino)thiourea
CID 87060544
1-Amino-3-(pentylamino)thiourea
CID 88160502
5-propyl-2,5-dihydro-1H-tetrazole
CID 142954031
1-Imino-3-(propylamino)thiourea
CID 153968231
1-Amino-3-(propylamino)thiourea
CID 154127857
1-Amino-3-(ethylamino)thiourea
CID 154152356

Frequently Asked Questions

What is the IUPAC name of 1-(butylamino)-3-iminothiourea?
The IUPAC name of 1-(butylamino)-3-iminothiourea (CID 157432028) is 1-(butylamino)-3-iminothiourea.
What is the SMILES notation for 1-(butylamino)-3-iminothiourea?
The canonical SMILES for 1-(butylamino)-3-iminothiourea is [H]/N=N/C(=S)NNCCCC.
What is the InChIKey of 1-(butylamino)-3-iminothiourea?
The InChIKey is BQQPRGOZCLLSFK-SOFGYWHQSA-N. The full InChI is InChI=1S/C5H12N4S/c1-2-3-4-7-9-5(10)8-6/h6-7H,2-4H2,1H3,(H,9,10)/b8-6+.
What are the key properties of 1-(butylamino)-3-iminothiourea?
1-(butylamino)-3-iminothiourea has a molecular weight of 160.25 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylamino)-3-iminothiourea is sourced from PubChem (CID 157432028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).