1-(cyclopropanecarbonylamino)-3-(3-methylsulfanylpropyl)thiourea

C9H17N3OS2 — CID 2122205

IUPAC1-(cyclopropanecarbonylamino)-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)NNC(=O)C1CC1
InChIInChI=1S/C9H17N3OS2/c1-15-6-2-5-10-9(14)12-11-8(13)7-3-4-7/h7H,2-6H2,1H3,(H,11,13)(H2,10,12,14)
InChIKeyYRMYQEMBOJLGSI-UHFFFAOYSA-N
MW247.39 g/mol
LogP0.64
Rot. Bonds5

About 1-(cyclopropanecarbonylamino)-3-(3-methylsulfanylpropyl)thiourea

1-(cyclopropanecarbonylamino)-3-(3-methylsulfanylpropyl)thiourea (PubChem CID 2122205) has the molecular formula C9H17N3OS2 and a molecular weight of 247.39 g/mol. Its IUPAC name is 1-(cyclopropanecarbonylamino)-3-(3-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-(cyclopropanecarbonylamino)-3-(3-methylsulfanylpropyl)thiourea
PubChem CID2122205
Molecular FormulaC9H17N3OS2
Molecular Weight247.39 g/mol
Exact Mass247.08
IUPAC Name1-(cyclopropanecarbonylamino)-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)NNC(=O)C1CC1
InChIInChI=1S/C9H17N3OS2/c1-15-6-2-5-10-9(14)12-11-8(13)7-3-4-7/h7H,2-6H2,1H3,(H,11,13)(H2,10,12,14)
InChIKeyYRMYQEMBOJLGSI-UHFFFAOYSA-N
XLogP0.64
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(cyclopropanecarbonylamino)-3-(3-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-(cyclopropanecarbonylamino)-3-(3-methylsulfanylpropyl)thiourea (CID 2122205) is 1-(cyclopropanecarbonylamino)-3-(3-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-(cyclopropanecarbonylamino)-3-(3-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-(cyclopropanecarbonylamino)-3-(3-methylsulfanylpropyl)thiourea is CSCCCNC(=S)NNC(=O)C1CC1.
What is the InChIKey of 1-(cyclopropanecarbonylamino)-3-(3-methylsulfanylpropyl)thiourea?
The InChIKey is YRMYQEMBOJLGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS2/c1-15-6-2-5-10-9(14)12-11-8(13)7-3-4-7/h7H,2-6H2,1H3,(H,11,13)(H2,10,12,14).
What are the key properties of 1-(cyclopropanecarbonylamino)-3-(3-methylsulfanylpropyl)thiourea?
1-(cyclopropanecarbonylamino)-3-(3-methylsulfanylpropyl)thiourea has a molecular weight of 247.39 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropanecarbonylamino)-3-(3-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 2122205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).