1,3-diamino-1-[2-(dimethylamino)ethyl]thiourea

C5H15N5S — CID 155112625

IUPAC1,3-diamino-1-[2-(dimethylamino)ethyl]thiourea
SMILESCN(C)CCN(N)C(=S)NN
InChIInChI=1S/C5H15N5S/c1-9(2)3-4-10(7)5(11)8-6/h3-4,6-7H2,1-2H3,(H,8,11)
InChIKeyBVYOQKVBBKUGQD-UHFFFAOYSA-N
MW177.28 g/mol
LogP-1.53
Rot. Bonds3

About 1,3-diamino-1-[2-(dimethylamino)ethyl]thiourea

1,3-diamino-1-[2-(dimethylamino)ethyl]thiourea (PubChem CID 155112625) has the molecular formula C5H15N5S and a molecular weight of 177.28 g/mol. Its IUPAC name is 1,3-diamino-1-[2-(dimethylamino)ethyl]thiourea.

Molecular Properties

Compound Name1,3-diamino-1-[2-(dimethylamino)ethyl]thiourea
PubChem CID155112625
Molecular FormulaC5H15N5S
Molecular Weight177.28 g/mol
Exact Mass177.10
IUPAC Name1,3-diamino-1-[2-(dimethylamino)ethyl]thiourea
SMILESCN(C)CCN(N)C(=S)NN
InChIInChI=1S/C5H15N5S/c1-9(2)3-4-10(7)5(11)8-6/h3-4,6-7H2,1-2H3,(H,8,11)
InChIKeyBVYOQKVBBKUGQD-UHFFFAOYSA-N
XLogP-1.53
TPSA70.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.28
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-(dimethylamino)ethyl]thiourea?
The IUPAC name of 1,3-diamino-1-[2-(dimethylamino)ethyl]thiourea (CID 155112625) is 1,3-diamino-1-[2-(dimethylamino)ethyl]thiourea.
What is the SMILES notation for 1,3-diamino-1-[2-(dimethylamino)ethyl]thiourea?
The canonical SMILES for 1,3-diamino-1-[2-(dimethylamino)ethyl]thiourea is CN(C)CCN(N)C(=S)NN.
What is the InChIKey of 1,3-diamino-1-[2-(dimethylamino)ethyl]thiourea?
The InChIKey is BVYOQKVBBKUGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H15N5S/c1-9(2)3-4-10(7)5(11)8-6/h3-4,6-7H2,1-2H3,(H,8,11).
What are the key properties of 1,3-diamino-1-[2-(dimethylamino)ethyl]thiourea?
1,3-diamino-1-[2-(dimethylamino)ethyl]thiourea has a molecular weight of 177.28 g/mol, XLogP of -1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-(dimethylamino)ethyl]thiourea is sourced from PubChem (CID 155112625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).