(pyrrolidine-1-carbothioylamino)thiourea

C6H12N4S2 — CID 4058586

IUPAC(pyrrolidine-1-carbothioylamino)thiourea
SMILESNC(=S)NNC(=S)N1CCCC1
InChIInChI=1S/C6H12N4S2/c7-5(11)8-9-6(12)10-3-1-2-4-10/h1-4H2,(H,9,12)(H3,7,8,11)
InChIKeyJDVOTAPALXWOKZ-UHFFFAOYSA-N
MW204.32 g/mol
LogP-0.30
Rot. Bonds

About (pyrrolidine-1-carbothioylamino)thiourea

(pyrrolidine-1-carbothioylamino)thiourea (PubChem CID 4058586) has the molecular formula C6H12N4S2 and a molecular weight of 204.32 g/mol. Its IUPAC name is (pyrrolidine-1-carbothioylamino)thiourea.

Molecular Properties

Compound Name(pyrrolidine-1-carbothioylamino)thiourea
PubChem CID4058586
Molecular FormulaC6H12N4S2
Molecular Weight204.32 g/mol
Exact Mass204.05
IUPAC Name(pyrrolidine-1-carbothioylamino)thiourea
SMILESNC(=S)NNC(=S)N1CCCC1
InChIInChI=1S/C6H12N4S2/c7-5(11)8-9-6(12)10-3-1-2-4-10/h1-4H2,(H,9,12)(H3,7,8,11)
InChIKeyJDVOTAPALXWOKZ-UHFFFAOYSA-N
XLogP-0.30
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Pyrrolidine-1-carbothiohydrazide
CID 6421109
Pyrrolidine thiosemicarbazide
CID 20184680
4-Pyrrolidinyl-3-thiosemicarbazide
CID 126999193
4-Butyl-1,2,4-triazolidine-3,5-dithione
CID 14566159
1-Ethyl-3-(pyrrolidine-1-carbothioylamino)thiourea
CID 4277962
1-Amino-3-(2-pyrrolidin-1-ylethyl)thiourea
CID 10012709
N-[3-(1-Pyrrolidinyl)propyl]hydrazinecarbothioamide
CID 12223805

Frequently Asked Questions

What is the IUPAC name of (pyrrolidine-1-carbothioylamino)thiourea?
The IUPAC name of (pyrrolidine-1-carbothioylamino)thiourea (CID 4058586) is (pyrrolidine-1-carbothioylamino)thiourea.
What is the SMILES notation for (pyrrolidine-1-carbothioylamino)thiourea?
The canonical SMILES for (pyrrolidine-1-carbothioylamino)thiourea is NC(=S)NNC(=S)N1CCCC1.
What is the InChIKey of (pyrrolidine-1-carbothioylamino)thiourea?
The InChIKey is JDVOTAPALXWOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4S2/c7-5(11)8-9-6(12)10-3-1-2-4-10/h1-4H2,(H,9,12)(H3,7,8,11).
What are the key properties of (pyrrolidine-1-carbothioylamino)thiourea?
(pyrrolidine-1-carbothioylamino)thiourea has a molecular weight of 204.32 g/mol, XLogP of -0.30, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (pyrrolidine-1-carbothioylamino)thiourea is sourced from PubChem (CID 4058586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).