1-amino-3-(1H-benzimidazol-2-ylmethyl)thiourea

C9H11N5S — CID 13291870

IUPAC1-amino-3-(1H-benzimidazol-2-ylmethyl)thiourea
SMILESNNC(=S)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C9H11N5S/c10-14-9(15)11-5-8-12-6-3-1-2-4-7(6)13-8/h1-4H,5,10H2,(H,12,13)(H2,11,14,15)
InChIKeyWBYKHKMYFBMPLO-UHFFFAOYSA-N
MW221.29 g/mol
LogP0.40
Rot. Bonds2

About 1-amino-3-(1H-benzimidazol-2-ylmethyl)thiourea

1-amino-3-(1H-benzimidazol-2-ylmethyl)thiourea (PubChem CID 13291870) has the molecular formula C9H11N5S and a molecular weight of 221.29 g/mol. Its IUPAC name is 1-amino-3-(1H-benzimidazol-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(1H-benzimidazol-2-ylmethyl)thiourea
PubChem CID13291870
Molecular FormulaC9H11N5S
Molecular Weight221.29 g/mol
Exact Mass221.07
IUPAC Name1-amino-3-(1H-benzimidazol-2-ylmethyl)thiourea
SMILESNNC(=S)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C9H11N5S/c10-14-9(15)11-5-8-12-6-3-1-2-4-7(6)13-8/h1-4H,5,10H2,(H,12,13)(H2,11,14,15)
InChIKeyWBYKHKMYFBMPLO-UHFFFAOYSA-N
XLogP0.40
TPSA78.76 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

1-(1H-benzimidazol-2-ylmethyl)-3-(3-chlorophenyl)thiourea
CID 13196115
N-(1H-benzimidazol-2-ylmethyl)-2-sulfanylacetamide
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ethyl N-(1H-benzimidazol-2-ylmethyl)carbamate
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3-(1H-benzimidazol-2-ylmethyl)-1,1-diethylurea
CID 113223965
N-(1H-benzimidazol-2-ylmethyl)-2-fluorobenzamide
CID 947655
1H-benzimidazol-2-ylmethanamine;hydrate
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(E)-N-(1H-benzimidazol-2-ylmethyl)but-2-enamide
CID 71627908
ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate
CID 78910859
N-(1H-benzimidazol-2-ylmethyl)-3,5-dibromobenzamide
CID 103908650
1-(1H-benzimidazol-2-yl)-N-methylmethanamine;dihydrochloride
CID 13169407
N'-(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine
CID 15365342
2-methylpropyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 113220506

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(1H-benzimidazol-2-ylmethyl)thiourea?
The IUPAC name of 1-amino-3-(1H-benzimidazol-2-ylmethyl)thiourea (CID 13291870) is 1-amino-3-(1H-benzimidazol-2-ylmethyl)thiourea.
What is the SMILES notation for 1-amino-3-(1H-benzimidazol-2-ylmethyl)thiourea?
The canonical SMILES for 1-amino-3-(1H-benzimidazol-2-ylmethyl)thiourea is NNC(=S)NCc1nc2ccccc2[nH]1.
What is the InChIKey of 1-amino-3-(1H-benzimidazol-2-ylmethyl)thiourea?
The InChIKey is WBYKHKMYFBMPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5S/c10-14-9(15)11-5-8-12-6-3-1-2-4-7(6)13-8/h1-4H,5,10H2,(H,12,13)(H2,11,14,15).
What are the key properties of 1-amino-3-(1H-benzimidazol-2-ylmethyl)thiourea?
1-amino-3-(1H-benzimidazol-2-ylmethyl)thiourea has a molecular weight of 221.29 g/mol, XLogP of 0.40, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(1H-benzimidazol-2-ylmethyl)thiourea is sourced from PubChem (CID 13291870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).