1-cyclopropyl-3-[2-(1H-imidazol-2-yl)ethyl]thiourea

C9H14N4S — CID 116510338

IUPAC1-cyclopropyl-3-[2-(1H-imidazol-2-yl)ethyl]thiourea
SMILESS=C(NCCc1ncc[nH]1)NC1CC1
InChIInChI=1S/C9H14N4S/c14-9(13-7-1-2-7)12-4-3-8-10-5-6-11-8/h5-7H,1-4H2,(H,10,11)(H2,12,13,14)
InChIKeyXJGMVJQKSNSCDU-UHFFFAOYSA-N
MW210.31 g/mol
LogP0.58
Rot. Bonds4

About 1-cyclopropyl-3-[2-(1H-imidazol-2-yl)ethyl]thiourea

1-cyclopropyl-3-[2-(1H-imidazol-2-yl)ethyl]thiourea (PubChem CID 116510338) has the molecular formula C9H14N4S and a molecular weight of 210.31 g/mol. Its IUPAC name is 1-cyclopropyl-3-[2-(1H-imidazol-2-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[2-(1H-imidazol-2-yl)ethyl]thiourea
PubChem CID116510338
Molecular FormulaC9H14N4S
Molecular Weight210.31 g/mol
Exact Mass210.09
IUPAC Name1-cyclopropyl-3-[2-(1H-imidazol-2-yl)ethyl]thiourea
SMILESS=C(NCCc1ncc[nH]1)NC1CC1
InChIInChI=1S/C9H14N4S/c14-9(13-7-1-2-7)12-4-3-8-10-5-6-11-8/h5-7H,1-4H2,(H,10,11)(H2,12,13,14)
InChIKeyXJGMVJQKSNSCDU-UHFFFAOYSA-N
XLogP0.58
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.31
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[2-(1H-imidazol-2-yl)ethyl]thiourea?
The IUPAC name of 1-cyclopropyl-3-[2-(1H-imidazol-2-yl)ethyl]thiourea (CID 116510338) is 1-cyclopropyl-3-[2-(1H-imidazol-2-yl)ethyl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[2-(1H-imidazol-2-yl)ethyl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[2-(1H-imidazol-2-yl)ethyl]thiourea is S=C(NCCc1ncc[nH]1)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[2-(1H-imidazol-2-yl)ethyl]thiourea?
The InChIKey is XJGMVJQKSNSCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4S/c14-9(13-7-1-2-7)12-4-3-8-10-5-6-11-8/h5-7H,1-4H2,(H,10,11)(H2,12,13,14).
What are the key properties of 1-cyclopropyl-3-[2-(1H-imidazol-2-yl)ethyl]thiourea?
1-cyclopropyl-3-[2-(1H-imidazol-2-yl)ethyl]thiourea has a molecular weight of 210.31 g/mol, XLogP of 0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[2-(1H-imidazol-2-yl)ethyl]thiourea is sourced from PubChem (CID 116510338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).