(3-nitrosobutan-2-ylideneamino)thiourea

C5H10N4OS — CID 54079980

IUPAC(3-nitrosobutan-2-ylideneamino)thiourea
SMILESCC(=NNC(N)=S)C(C)N=O
InChIInChI=1S/C5H10N4OS/c1-3(4(2)9-10)7-8-5(6)11/h4H,1-2H3,(H3,6,8,11)
InChIKeyMMKJEHVTTIJXNA-UHFFFAOYSA-N
MW174.23 g/mol
LogP0.35
Rot. Bonds3

About (3-nitrosobutan-2-ylideneamino)thiourea

(3-nitrosobutan-2-ylideneamino)thiourea (PubChem CID 54079980) has the molecular formula C5H10N4OS and a molecular weight of 174.23 g/mol. Its IUPAC name is (3-nitrosobutan-2-ylideneamino)thiourea.

Molecular Properties

Compound Name(3-nitrosobutan-2-ylideneamino)thiourea
PubChem CID54079980
Molecular FormulaC5H10N4OS
Molecular Weight174.23 g/mol
Exact Mass174.06
IUPAC Name(3-nitrosobutan-2-ylideneamino)thiourea
SMILESCC(=NNC(N)=S)C(C)N=O
InChIInChI=1S/C5H10N4OS/c1-3(4(2)9-10)7-8-5(6)11/h4H,1-2H3,(H3,6,8,11)
InChIKeyMMKJEHVTTIJXNA-UHFFFAOYSA-N
XLogP0.35
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.23
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(3-methylbutan-2-ylideneamino)thiourea
CID 4209785
[(Z)-1,1-diethoxypropan-2-ylideneamino]thiourea
CID 6305857
[(4-ethylsulfanyl-3-methylbutan-2-ylidene)amino]thiourea
CID 71339972
[(E)-3-oxobutan-2-ylideneamino]thiourea
CID 12861991
[(E)-1,1-diphenylpropan-2-ylideneamino]thiourea
CID 54785271
1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]-3-methylthiourea;copper
CID 10469805
3-nitrosobut-1-en-2-amine
CID 143474262
N-[2-(carbamothioylhydrazinylidene)-2-phenylethyl]-2-methylpropanamide
CID 54332763
3-(carbamothioylhydrazinylidene)-N-(1-phenylethyl)butanamide
CID 3130014
(1-phenylethylideneamino)thiourea
CID 912962
[(Z)-[(2Z)-2-hydroxyiminopentan-3-ylidene]amino]thiourea
CID 135484991
[4-(carbamothioylhydrazinylidene)-2-methyl-4-phenylbutyl] carbamate
CID 173311455

Frequently Asked Questions

What is the IUPAC name of (3-nitrosobutan-2-ylideneamino)thiourea?
The IUPAC name of (3-nitrosobutan-2-ylideneamino)thiourea (CID 54079980) is (3-nitrosobutan-2-ylideneamino)thiourea.
What is the SMILES notation for (3-nitrosobutan-2-ylideneamino)thiourea?
The canonical SMILES for (3-nitrosobutan-2-ylideneamino)thiourea is CC(=NNC(N)=S)C(C)N=O.
What is the InChIKey of (3-nitrosobutan-2-ylideneamino)thiourea?
The InChIKey is MMKJEHVTTIJXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N4OS/c1-3(4(2)9-10)7-8-5(6)11/h4H,1-2H3,(H3,6,8,11).
What are the key properties of (3-nitrosobutan-2-ylideneamino)thiourea?
(3-nitrosobutan-2-ylideneamino)thiourea has a molecular weight of 174.23 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrosobutan-2-ylideneamino)thiourea is sourced from PubChem (CID 54079980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).